Molecule SMILES: [O-]C(=O)C1NC11C[NH2+]C1
Rotational constants A, B, C (GHz): 4.12025, 1.11831, 0.99817
Dipole moment mu (Debye): 6.2304
Isotropic polarizability alpha (Bohr^3): 68.54
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 1187.6689
Zero-point vibrational energy (Hartree): 0.137767
Internal energy at 0 K (Hartree): -455.147032
Internal energy at 298.15 K (Hartree): -455.138948
Enthalpy at 298.15 K (Hartree): -455.138004
Free energy at 298.15 K (Hartree): -455.179886
Heat capacity at 298.15 K (cal/mol K): 30.31
Atomization energy at 0 K (kcal/mol): -1640.3762969721
Atomization energy at 298.15 K (kcal/mol): -1650.412048409
Atomization enthalpy at 298.15 K (kcal/mol): -1659.894964417
Atomization free energy at 298.15 K (kcal/mol): -1524.2363037431