Molecule SMILES: O=C[C-]1C2C[NH2+]C2C1=O
Rotational constants A, B, C (GHz): 2.79184, 1.3708, 1.03979
Dipole moment mu (Debye): 11.8534
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.1846
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.1612
Electronic spatial extent r2 (Bohr^2): 1131.83
Zero-point vibrational energy (Hartree): 0.125017
Internal energy at 0 K (Hartree): -437.823164
Internal energy at 298.15 K (Hartree): -437.815332
Enthalpy at 298.15 K (Hartree): -437.814387
Free energy at 298.15 K (Hartree): -437.856098
Heat capacity at 298.15 K (cal/mol K): 28.844
Atomization energy at 0 K (kcal/mol): -1586.0930034181
Atomization energy at 298.15 K (kcal/mol): -1595.3989618881
Atomization enthalpy at 298.15 K (kcal/mol): -1604.288254382
Atomization free energy at 298.15 K (kcal/mol): -1476.996798714