Molecule SMILES: CC1CC[NH+]1CC([O-])=O
Rotational constants A, B, C (GHz): 3.35872, 0.95477, 0.84511
Dipole moment mu (Debye): 5.628
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1410.4006
Zero-point vibrational energy (Hartree): 0.170822
Internal energy at 0 K (Hartree): -440.30236
Internal energy at 298.15 K (Hartree): -440.293255
Enthalpy at 298.15 K (Hartree): -440.292311
Free energy at 298.15 K (Hartree): -440.336931
Heat capacity at 298.15 K (cal/mol K): 33.501
Atomization energy at 0 K (kcal/mol): -1886.1075663541
Atomization energy at 298.15 K (kcal/mol): -1898.1689168431
Atomization enthalpy at 298.15 K (kcal/mol): -1909.430820866
Atomization free energy at 298.15 K (kcal/mol): -1751.2966703391