Molecule SMILES: CC12OC1C1CC2C1=O
Rotational constants A, B, C (GHz): 2.78202, 1.75282, 1.41846
Dipole moment mu (Debye): 1.0338
Isotropic polarizability alpha (Bohr^3): 71.32
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2411
Electronic spatial extent r2 (Bohr^2): 952.8246
Zero-point vibrational energy (Hartree): 0.136177
Internal energy at 0 K (Hartree): -421.804323
Internal energy at 298.15 K (Hartree): -421.797088
Enthalpy at 298.15 K (Hartree): -421.796144
Free energy at 298.15 K (Hartree): -421.835779
Heat capacity at 298.15 K (cal/mol K): 28.94
Atomization energy at 0 K (kcal/mol): -1722.8742776931
Atomization energy at 298.15 K (kcal/mol): -1733.4440392891
Atomization enthalpy at 298.15 K (kcal/mol): -1742.926955297
Atomization free energy at 298.15 K (kcal/mol): -1606.4732407201