Molecule SMILES: CC1C2[NH2+]C(C12)C([O-])=O
Rotational constants A, B, C (GHz): 3.70581, 1.09365, 0.98964
Dipole moment mu (Debye): 5.3306
Isotropic polarizability alpha (Bohr^3): 71.92
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1230.0749
Zero-point vibrational energy (Hartree): 0.148431
Internal energy at 0 K (Hartree): -439.081515
Internal energy at 298.15 K (Hartree): -439.07333
Enthalpy at 298.15 K (Hartree): -439.072386
Free energy at 298.15 K (Hartree): -439.114662
Heat capacity at 298.15 K (cal/mol K): 30.849
Atomization energy at 0 K (kcal/mol): -1747.8679611631
Atomization energy at 298.15 K (kcal/mol): -1758.7295144441
Atomization enthalpy at 298.15 K (kcal/mol): -1768.805426457
Atomization free energy at 298.15 K (kcal/mol): -1625.5344541041