Molecule SMILES: CC1C(=O)C2CC12O
Rotational constants A, B, C (GHz): 2.96264, 1.96825, 1.51096
Dipole moment mu (Debye): 3.8886
Isotropic polarizability alpha (Bohr^3): 65.73
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 877.2992
Zero-point vibrational energy (Hartree): 0.128692
Internal energy at 0 K (Hartree): -383.727563
Internal energy at 298.15 K (Hartree): -383.719591
Enthalpy at 298.15 K (Hartree): -383.718646
Free energy at 298.15 K (Hartree): -383.759669
Heat capacity at 298.15 K (cal/mol K): 29.569
Atomization energy at 0 K (kcal/mol): -1578.554737801
Atomization energy at 298.15 K (kcal/mol): -1587.772845011
Atomization enthalpy at 298.15 K (kcal/mol): -1596.662765014
Atomization free energy at 298.15 K (kcal/mol): -1471.688700083