Molecule SMILES: CC1CC2(CCC2=O)O1
Rotational constants A, B, C (GHz): 2.94788, 1.35382, 1.10451
Dipole moment mu (Debye): 2.9954
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.1959
Electronic spatial extent r2 (Bohr^2): 1161.4874
Zero-point vibrational energy (Hartree): 0.157804
Internal energy at 0 K (Hartree): -423.02371
Internal energy at 298.15 K (Hartree): -423.015031
Enthalpy at 298.15 K (Hartree): -423.014087
Free energy at 298.15 K (Hartree): -423.057584
Heat capacity at 298.15 K (cal/mol K): 32.481
Atomization energy at 0 K (kcal/mol): -1860.1989747621
Atomization energy at 298.15 K (kcal/mol): -1871.6397188501
Atomization enthalpy at 298.15 K (kcal/mol): -1882.3086268681
Atomization free energy at 298.15 K (kcal/mol): -1731.9442927791