Molecule SMILES: CC(C)(C=O)C1CC1O
Rotational constants A, B, C (GHz): 2.36978, 1.24314, 1.08887
Dipole moment mu (Debye): 3.9874
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1236.6012
Zero-point vibrational energy (Hartree): 0.179449
Internal energy at 0 K (Hartree): -424.217819
Internal energy at 298.15 K (Hartree): -424.207621
Enthalpy at 298.15 K (Hartree): -424.206677
Free energy at 298.15 K (Hartree): -424.252651
Heat capacity at 298.15 K (cal/mol K): 37.999
Atomization energy at 0 K (kcal/mol): -1981.6614993291
Atomization energy at 298.15 K (kcal/mol): -1993.9261627341
Atomization enthalpy at 298.15 K (kcal/mol): -2005.7810627621
Atomization free energy at 298.15 K (kcal/mol): -1840.637009196