Molecule SMILES: CC1(CC(=O)C1)OC
Rotational constants A, B, C (GHz): 4.17341, 1.33719, 1.26301
Dipole moment mu (Debye): 3.051
Isotropic polarizability alpha (Bohr^3): 68.52
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1030.7861
Zero-point vibrational energy (Hartree): 0.150655
Internal energy at 0 K (Hartree): -384.942274
Internal energy at 298.15 K (Hartree): -384.933653
Enthalpy at 298.15 K (Hartree): -384.932709
Free energy at 298.15 K (Hartree): -384.975392
Heat capacity at 298.15 K (cal/mol K): 31.893
Atomization energy at 0 K (kcal/mol): -1712.9452027861
Atomization energy at 298.15 K (kcal/mol): -1723.533162143
Atomization enthalpy at 298.15 K (kcal/mol): -1733.609701665
Atomization free energy at 298.15 K (kcal/mol): -1593.343242404