Molecule SMILES: OCC1=CCC2CC12O
Rotational constants A, B, C (GHz): 2.60806, 1.36886, 1.02713
Dipole moment mu (Debye): 1.1299
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1192.1667
Zero-point vibrational energy (Hartree): 0.158881
Internal energy at 0 K (Hartree): -423.013835
Internal energy at 298.15 K (Hartree): -423.005134
Enthalpy at 298.15 K (Hartree): -423.004189
Free energy at 298.15 K (Hartree): -423.046938
Heat capacity at 298.15 K (cal/mol K): 33.623
Atomization energy at 0 K (kcal/mol): -1854.002323387
Atomization energy at 298.15 K (kcal/mol): -1865.429262277
Atomization enthalpy at 298.15 K (kcal/mol): -1876.097542786
Atomization free energy at 298.15 K (kcal/mol): -1725.263831965