Molecule SMILES: O=CC12CC1CC(=O)C2
Rotational constants A, B, C (GHz): 3.02836, 1.28258, 1.04021
Dipole moment mu (Debye): 3.4902
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1143.4256
Zero-point vibrational energy (Hartree): 0.135373
Internal energy at 0 K (Hartree): -421.863556
Internal energy at 298.15 K (Hartree): -421.855667
Enthalpy at 298.15 K (Hartree): -421.854723
Free energy at 298.15 K (Hartree): -421.896352
Heat capacity at 298.15 K (cal/mol K): 29.972
Atomization energy at 0 K (kcal/mol): -1760.0435182901
Atomization energy at 298.15 K (kcal/mol): -1770.2028890001
Atomization enthalpy at 298.15 K (kcal/mol): -1779.685805008
Atomization free energy at 298.15 K (kcal/mol): -1644.4833433771