Molecule SMILES: OC1CC2CC2C1C=O
Rotational constants A, B, C (GHz): 2.68479, 1.39544, 1.15904
Dipole moment mu (Debye): 3.8232
Isotropic polarizability alpha (Bohr^3): 75.2
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1114.3629
Zero-point vibrational energy (Hartree): 0.159707
Internal energy at 0 K (Hartree): -423.030256
Internal energy at 298.15 K (Hartree): -423.021932
Enthalpy at 298.15 K (Hartree): -423.020988
Free energy at 298.15 K (Hartree): -423.063446
Heat capacity at 298.15 K (cal/mol K): 31.888
Atomization energy at 0 K (kcal/mol): -1864.3066486761
Atomization energy at 298.15 K (kcal/mol): -1875.970158459
Atomization enthalpy at 298.15 K (kcal/mol): -1886.639066477
Atomization free energy at 298.15 K (kcal/mol): -1735.6227505371