Molecule SMILES: CC1(C)CC(O1)C=O
Rotational constants A, B, C (GHz): 4.23613, 1.34851, 1.27231
Dipole moment mu (Debye): 2.1651
Isotropic polarizability alpha (Bohr^3): 68.15
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1028.0723
Zero-point vibrational energy (Hartree): 0.150737
Internal energy at 0 K (Hartree): -384.942701
Internal energy at 298.15 K (Hartree): -384.933964
Enthalpy at 298.15 K (Hartree): -384.93302
Free energy at 298.15 K (Hartree): -384.97655
Heat capacity at 298.15 K (cal/mol K): 31.458
Atomization energy at 0 K (kcal/mol): -1713.2131491291
Atomization energy at 298.15 K (kcal/mol): -1723.7283174421
Atomization enthalpy at 298.15 K (kcal/mol): -1733.804856964
Atomization free energy at 298.15 K (kcal/mol): -1594.069897826