Molecule SMILES: COC12CC(C1)C2=O
Rotational constants A, B, C (GHz): 3.12226, 2.04378, 1.59157
Dipole moment mu (Debye): 2.2956
Isotropic polarizability alpha (Bohr^3): 65.15
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 852.3548
Zero-point vibrational energy (Hartree): 0.129959
Internal energy at 0 K (Hartree): -383.696424
Internal energy at 298.15 K (Hartree): -383.688981
Enthalpy at 298.15 K (Hartree): -383.688037
Free energy at 298.15 K (Hartree): -383.728407
Heat capacity at 298.15 K (cal/mol K): 27.424
Atomization energy at 0 K (kcal/mol): -1559.01473505
Atomization energy at 298.15 K (kcal/mol): -1568.5647945211
Atomization enthalpy at 298.15 K (kcal/mol): -1577.455342033
Atomization free energy at 298.15 K (kcal/mol): -1452.071513725