Molecule SMILES: COC12CC(C1C)C2=O
Rotational constants A, B, C (GHz): 2.14542, 1.65063, 1.17003
Dipole moment mu (Debye): 2.4097
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 1132.2185
Zero-point vibrational energy (Hartree): 0.157829
Internal energy at 0 K (Hartree): -422.984043
Internal energy at 298.15 K (Hartree): -422.975002
Enthalpy at 298.15 K (Hartree): -422.974058
Free energy at 298.15 K (Hartree): -423.017933
Heat capacity at 298.15 K (cal/mol K): 33.32
Atomization energy at 0 K (kcal/mol): -1835.3075752591
Atomization energy at 298.15 K (kcal/mol): -1846.5211610891
Atomization enthalpy at 298.15 K (kcal/mol): -1857.190069107
Atomization free energy at 298.15 K (kcal/mol): -1707.0629334201