Molecule SMILES: CC(=O)C(C)(O)C1CC1
Rotational constants A, B, C (GHz): 2.34935, 1.27556, 1.16136
Dipole moment mu (Debye): 2.7014
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 1217.2056
Zero-point vibrational energy (Hartree): 0.17887
Internal energy at 0 K (Hartree): -424.233427
Internal energy at 298.15 K (Hartree): -424.222961
Enthalpy at 298.15 K (Hartree): -424.222016
Free energy at 298.15 K (Hartree): -424.269275
Heat capacity at 298.15 K (cal/mol K): 38.514
Atomization energy at 0 K (kcal/mol): -1991.4556598011
Atomization energy at 298.15 K (kcal/mol): -2003.5521507941
Atomization enthalpy at 298.15 K (kcal/mol): -2015.406423313
Atomization free energy at 298.15 K (kcal/mol): -1851.0687188121