Molecule SMILES: COCC(=O)C1CC1C
Rotational constants A, B, C (GHz): 3.93786, 0.76621, 0.73681
Dipole moment mu (Debye): 3.4325
Isotropic polarizability alpha (Bohr^3): 82.13
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 1664.7066
Zero-point vibrational energy (Hartree): 0.179811
Internal energy at 0 K (Hartree): -424.220988
Internal energy at 298.15 K (Hartree): -424.210698
Enthalpy at 298.15 K (Hartree): -424.209754
Free energy at 298.15 K (Hartree): -424.257105
Heat capacity at 298.15 K (cal/mol K): 36.447
Atomization energy at 0 K (kcal/mol): -1983.65007535
Atomization energy at 298.15 K (kcal/mol): -1995.857007927
Atomization enthalpy at 298.15 K (kcal/mol): -2007.711907955
Atomization free energy at 298.15 K (kcal/mol): -1843.4319342821