Molecule SMILES: CC1C(=O)C(C)C1(C)O
Rotational constants A, B, C (GHz): 1.79267, 1.72133, 1.13693
Dipole moment mu (Debye): 2.9402
Isotropic polarizability alpha (Bohr^3): 78.65
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1190.7102
Zero-point vibrational energy (Hartree): 0.178624
Internal energy at 0 K (Hartree): -424.246638
Internal energy at 298.15 K (Hartree): -424.236167
Enthalpy at 298.15 K (Hartree): -424.235223
Free energy at 298.15 K (Hartree): -424.281566
Heat capacity at 298.15 K (cal/mol K): 38.621
Atomization energy at 0 K (kcal/mol): -1999.7456812001
Atomization energy at 298.15 K (kcal/mol): -2011.8390346481
Atomization enthalpy at 298.15 K (kcal/mol): -2023.693934676
Atomization free energy at 298.15 K (kcal/mol): -1858.781431931