Molecule SMILES: CC1C(=O)CC1(C)O
Rotational constants A, B, C (GHz): 2.83347, 1.77861, 1.44756
Dipole moment mu (Debye): 3.0246
Isotropic polarizability alpha (Bohr^3): 68.01
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 945.9761
Zero-point vibrational energy (Hartree): 0.150656
Internal energy at 0 K (Hartree): -384.955875
Internal energy at 298.15 K (Hartree): -384.947065
Enthalpy at 298.15 K (Hartree): -384.946121
Free energy at 298.15 K (Hartree): -384.988777
Heat capacity at 298.15 K (cal/mol K): 32.936
Atomization energy at 0 K (kcal/mol): -1721.479952695
Atomization energy at 298.15 K (kcal/mol): -1731.949312851
Atomization enthalpy at 298.15 K (kcal/mol): -1742.025852373
Atomization free energy at 298.15 K (kcal/mol): -1601.742450369