Molecule SMILES: CC1(O)CC2CC12C=O
Rotational constants A, B, C (GHz): 2.51479, 1.44032, 1.21868
Dipole moment mu (Debye): 4.1632
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1106.6064
Zero-point vibrational energy (Hartree): 0.157004
Internal energy at 0 K (Hartree): -423.0127
Internal energy at 298.15 K (Hartree): -423.003689
Enthalpy at 298.15 K (Hartree): -423.002745
Free energy at 298.15 K (Hartree): -423.045934
Heat capacity at 298.15 K (cal/mol K): 34.393
Atomization energy at 0 K (kcal/mol): -1853.2901006721
Atomization energy at 298.15 K (kcal/mol): -1864.522511772
Atomization enthalpy at 298.15 K (kcal/mol): -1875.19141979
Atomization free energy at 298.15 K (kcal/mol): -1724.6338129291