Molecule SMILES: CC1C2[NH2+]CC12C([O-])=O
Rotational constants A, B, C (GHz): 2.6375, 1.3758, 1.118
Dipole moment mu (Debye): 13.0534
Isotropic polarizability alpha (Bohr^3): 73.45
HOMO energy (Hartree): -0.1782
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.1598
Electronic spatial extent r2 (Bohr^2): 1137.1774
Zero-point vibrational energy (Hartree): 0.14803
Internal energy at 0 K (Hartree): -439.021902
Internal energy at 298.15 K (Hartree): -439.013306
Enthalpy at 298.15 K (Hartree): -439.012362
Free energy at 298.15 K (Hartree): -439.055475
Heat capacity at 298.15 K (cal/mol K): 31.813
Atomization energy at 0 K (kcal/mol): -1710.4602671461
Atomization energy at 298.15 K (kcal/mol): -1721.0639142281
Atomization enthalpy at 298.15 K (kcal/mol): -1731.139826241
Atomization free energy at 298.15 K (kcal/mol): -1588.3940789211