Molecule SMILES: OC1C2[NH2+]C(C12)C([O-])=O
Rotational constants A, B, C (GHz): 3.80368, 1.11291, 1.0088
Dipole moment mu (Debye): 4.6505
Isotropic polarizability alpha (Bohr^3): 64.49
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1163.6122
Zero-point vibrational energy (Hartree): 0.125125
Internal energy at 0 K (Hartree): -475.006418
Internal energy at 298.15 K (Hartree): -474.998618
Enthalpy at 298.15 K (Hartree): -474.997674
Free energy at 298.15 K (Hartree): -475.039184
Heat capacity at 298.15 K (cal/mol K): 29.377
Atomization energy at 0 K (kcal/mol): -1564.4106849411
Atomization energy at 298.15 K (kcal/mol): -1573.7360961901
Atomization enthalpy at 298.15 K (kcal/mol): -1582.6260161931
Atomization free energy at 298.15 K (kcal/mol): -1454.9530350531