Molecule SMILES: CC(C)C1CC1(C)C=O
Rotational constants A, B, C (GHz): 2.42847, 1.03473, 0.96352
Dipole moment mu (Debye): 2.7962
Isotropic polarizability alpha (Bohr^3): 87.49
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1415.3969
Zero-point vibrational energy (Hartree): 0.202506
Internal energy at 0 K (Hartree): -388.30651
Internal energy at 298.15 K (Hartree): -388.295693
Enthalpy at 298.15 K (Hartree): -388.294749
Free energy at 298.15 K (Hartree): -388.342336
Heat capacity at 298.15 K (cal/mol K): 39.408
Atomization energy at 0 K (kcal/mol): -2173.6491328971
Atomization energy at 298.15 K (kcal/mol): -2187.3031012281
Atomization enthalpy at 298.15 K (kcal/mol): -2200.343993266
Atomization free energy at 298.15 K (kcal/mol): -2020.1334486101