Molecule SMILES: CC1CC2C1C(O)C2=O
Rotational constants A, B, C (GHz): 2.75768, 1.3758, 1.04042
Dipole moment mu (Debye): 2.7734
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1176.5757
Zero-point vibrational energy (Hartree): 0.158262
Internal energy at 0 K (Hartree): -423.012493
Internal energy at 298.15 K (Hartree): -423.003739
Enthalpy at 298.15 K (Hartree): -423.002795
Free energy at 298.15 K (Hartree): -423.045963
Heat capacity at 298.15 K (cal/mol K): 33.027
Atomization energy at 0 K (kcal/mol): -1853.1602063091
Atomization energy at 298.15 K (kcal/mol): -1864.5538872221
Atomization enthalpy at 298.15 K (kcal/mol): -1875.22279524
Atomization free energy at 298.15 K (kcal/mol): -1724.65201069