Molecule SMILES: CC1(NC1C[NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 3.27943, 1.05134, 0.93542
Dipole moment mu (Debye): 6.3804
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 1297.6857
Zero-point vibrational energy (Hartree): 0.159605
Internal energy at 0 K (Hartree): -456.353885
Internal energy at 298.15 K (Hartree): -456.34434
Enthalpy at 298.15 K (Hartree): -456.343396
Free energy at 298.15 K (Hartree): -456.388424
Heat capacity at 298.15 K (cal/mol K): 34.837
Atomization energy at 0 K (kcal/mol): -1769.835796235
Atomization energy at 298.15 K (kcal/mol): -1780.7318625111
Atomization enthalpy at 298.15 K (kcal/mol): -1791.400770529
Atomization free energy at 298.15 K (kcal/mol): -1641.382193899