Molecule SMILES: CC(O)C1(CO)CC1C
Rotational constants A, B, C (GHz): 2.03782, 1.31128, 1.09821
Dipole moment mu (Debye): 2.1735
Isotropic polarizability alpha (Bohr^3): 82.03
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0603
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 1284.0442
Zero-point vibrational energy (Hartree): 0.203976
Internal energy at 0 K (Hartree): -425.40922
Internal energy at 298.15 K (Hartree): -425.398677
Enthalpy at 298.15 K (Hartree): -425.397733
Free energy at 298.15 K (Hartree): -425.444175
Heat capacity at 298.15 K (cal/mol K): 39.942
Atomization energy at 0 K (kcal/mol): -2101.4247295241
Atomization energy at 298.15 K (kcal/mol): -2115.250007812
Atomization enthalpy at 298.15 K (kcal/mol): -2128.29089985
Atomization free energy at 298.15 K (kcal/mol): -1947.106461226