Molecule SMILES: CC(O)C1(C)CC1C=O
Rotational constants A, B, C (GHz): 1.91343, 1.35585, 1.1246
Dipole moment mu (Debye): 3.9928
Isotropic polarizability alpha (Bohr^3): 80.62
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1241.7159
Zero-point vibrational energy (Hartree): 0.17955
Internal energy at 0 K (Hartree): -424.229025
Internal energy at 298.15 K (Hartree): -424.218747
Enthalpy at 298.15 K (Hartree): -424.217802
Free energy at 298.15 K (Hartree): -424.264003
Heat capacity at 298.15 K (cal/mol K): 37.983
Atomization energy at 0 K (kcal/mol): -1988.693365183
Atomization energy at 298.15 K (kcal/mol): -2000.907827868
Atomization enthalpy at 298.15 K (kcal/mol): -2012.762100387
Atomization free energy at 298.15 K (kcal/mol): -1847.7604913641