Molecule SMILES: CC(CO)(C=O)C1CC1
Rotational constants A, B, C (GHz): 2.15702, 1.30408, 1.0665
Dipole moment mu (Debye): 2.7128
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1249.5103
Zero-point vibrational energy (Hartree): 0.179506
Internal energy at 0 K (Hartree): -424.213996
Internal energy at 298.15 K (Hartree): -424.203552
Enthalpy at 298.15 K (Hartree): -424.202608
Free energy at 298.15 K (Hartree): -424.250215
Heat capacity at 298.15 K (cal/mol K): 37.646
Atomization energy at 0 K (kcal/mol): -1979.2625324221
Atomization energy at 298.15 K (kcal/mol): -1991.372828613
Atomization enthalpy at 298.15 K (kcal/mol): -2003.227728641
Atomization free energy at 298.15 K (kcal/mol): -1839.108397272