Molecule SMILES: CC1CC(=O)OC1C=O
Rotational constants A, B, C (GHz): 2.29634, 1.56698, 1.15654
Dipole moment mu (Debye): 5.6147
Isotropic polarizability alpha (Bohr^3): 68.33
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): -0.0469
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1093.5368
Zero-point vibrational energy (Hartree): 0.135004
Internal energy at 0 K (Hartree): -459.018509
Internal energy at 298.15 K (Hartree): -459.010048
Enthalpy at 298.15 K (Hartree): -459.009104
Free energy at 298.15 K (Hartree): -459.052034
Heat capacity at 298.15 K (cal/mol K): 30.793
Atomization energy at 0 K (kcal/mol): -1720.6020676041
Atomization energy at 298.15 K (kcal/mol): -1730.401875657
Atomization enthalpy at 298.15 K (kcal/mol): -1739.884791665
Atomization free energy at 298.15 K (kcal/mol): -1605.24332308