Molecule SMILES: CC1(CC(=O)C1)O
Rotational constants A, B, C (GHz): 5.15746, 1.88265, 1.80689
Dipole moment mu (Debye): 3.2015
Isotropic polarizability alpha (Bohr^3): 57.32
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 748.7937
Zero-point vibrational energy (Hartree): 0.122494
Internal energy at 0 K (Hartree): -345.664882
Internal energy at 298.15 K (Hartree): -345.657621
Enthalpy at 298.15 K (Hartree): -345.656677
Free energy at 298.15 K (Hartree): -345.695982
Heat capacity at 298.15 K (cal/mol K): 27.38
Atomization energy at 0 K (kcal/mol): -1443.06989712
Atomization energy at 298.15 K (kcal/mol): -1451.844982976
Atomization enthalpy at 298.15 K (kcal/mol): -1460.143161992
Atomization free energy at 298.15 K (kcal/mol): -1344.699703753