Molecule SMILES: CC1CC1(O)CC(C)=O
Rotational constants A, B, C (GHz): 3.7816, 0.90569, 0.84009
Dipole moment mu (Debye): 3.21
Isotropic polarizability alpha (Bohr^3): 79.93
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1476.7327
Zero-point vibrational energy (Hartree): 0.179187
Internal energy at 0 K (Hartree): -424.242573
Internal energy at 298.15 K (Hartree): -424.232328
Enthalpy at 298.15 K (Hartree): -424.231384
Free energy at 298.15 K (Hartree): -424.278065
Heat capacity at 298.15 K (cal/mol K): 37.696
Atomization energy at 0 K (kcal/mol): -1997.1948571151
Atomization energy at 298.15 K (kcal/mol): -2009.430027597
Atomization enthalpy at 298.15 K (kcal/mol): -2021.284927625
Atomization free energy at 298.15 K (kcal/mol): -1856.5845229221