Molecule SMILES: COC12CC1C(=O)C2
Rotational constants A, B, C (GHz): 5.17818, 1.3977, 1.26052
Dipole moment mu (Debye): 3.7066
Isotropic polarizability alpha (Bohr^3): 66.25
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 974.572
Zero-point vibrational energy (Hartree): 0.129074
Internal energy at 0 K (Hartree): -383.71542
Internal energy at 298.15 K (Hartree): -383.707777
Enthalpy at 298.15 K (Hartree): -383.706833
Free energy at 298.15 K (Hartree): -383.747593
Heat capacity at 298.15 K (cal/mol K): 28.21
Atomization energy at 0 K (kcal/mol): -1570.9348960141
Atomization energy at 298.15 K (kcal/mol): -1580.359453685
Atomization enthalpy at 298.15 K (kcal/mol): -1589.250001197
Atomization free energy at 298.15 K (kcal/mol): -1464.110901399