Molecule SMILES: CC1CC2(CC2O1)C=O
Rotational constants A, B, C (GHz): 2.96103, 1.27106, 1.02339
Dipole moment mu (Debye): 1.8349
Isotropic polarizability alpha (Bohr^3): 77.08
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1203.3376
Zero-point vibrational energy (Hartree): 0.15857
Internal energy at 0 K (Hartree): -423.035145
Internal energy at 298.15 K (Hartree): -423.026725
Enthalpy at 298.15 K (Hartree): -423.02578
Free energy at 298.15 K (Hartree): -423.068285
Heat capacity at 298.15 K (cal/mol K): 32.054
Atomization energy at 0 K (kcal/mol): -1867.3745401771
Atomization energy at 298.15 K (kcal/mol): -1878.9778090961
Atomization enthalpy at 298.15 K (kcal/mol): -1889.646089605
Atomization free energy at 298.15 K (kcal/mol): -1738.6592665881