Molecule SMILES: CC1OCC2CC2C1=O
Rotational constants A, B, C (GHz): 2.41504, 1.71992, 1.21105
Dipole moment mu (Debye): 2.6675
Isotropic polarizability alpha (Bohr^3): 75.82
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1071.8406
Zero-point vibrational energy (Hartree): 0.160048
Internal energy at 0 K (Hartree): -423.043854
Internal energy at 298.15 K (Hartree): -423.035792
Enthalpy at 298.15 K (Hartree): -423.034848
Free energy at 298.15 K (Hartree): -423.076475
Heat capacity at 298.15 K (cal/mol K): 31.375
Atomization energy at 0 K (kcal/mol): -1872.8395160581
Atomization energy at 298.15 K (kcal/mol): -1884.6674331991
Atomization enthalpy at 298.15 K (kcal/mol): -1895.336341217
Atomization free energy at 298.15 K (kcal/mol): -1743.798565298