Molecule SMILES: O=CC1CC2CC(=O)C12
Rotational constants A, B, C (GHz): 2.33035, 1.66818, 1.25355
Dipole moment mu (Debye): 3.9261
Isotropic polarizability alpha (Bohr^3): 72.29
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1034.22
Zero-point vibrational energy (Hartree): 0.134678
Internal energy at 0 K (Hartree): -421.824875
Internal energy at 298.15 K (Hartree): -421.816797
Enthalpy at 298.15 K (Hartree): -421.815853
Free energy at 298.15 K (Hartree): -421.858726
Heat capacity at 298.15 K (cal/mol K): 29.69
Atomization energy at 0 K (kcal/mol): -1735.7708426611
Atomization energy at 298.15 K (kcal/mol): -1745.8116141701
Atomization enthalpy at 298.15 K (kcal/mol): -1755.294530178
Atomization free energy at 298.15 K (kcal/mol): -1620.872689743