Molecule SMILES: NC1C2[NH2+]C(C12)C([O-])=O
Rotational constants A, B, C (GHz): 3.75994, 1.11438, 1.00965
Dipole moment mu (Debye): 6.175
Isotropic polarizability alpha (Bohr^3): 68.28
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1186.3783
Zero-point vibrational energy (Hartree): 0.137983
Internal energy at 0 K (Hartree): -455.12861
Internal energy at 298.15 K (Hartree): -455.120686
Enthalpy at 298.15 K (Hartree): -455.119742
Free energy at 298.15 K (Hartree): -455.16143
Heat capacity at 298.15 K (cal/mol K): 30.136
Atomization energy at 0 K (kcal/mol): -1628.816326174
Atomization energy at 298.15 K (kcal/mol): -1638.952479051
Atomization enthalpy at 298.15 K (kcal/mol): -1648.435395059
Atomization free energy at 298.15 K (kcal/mol): -1512.654997639