Molecule SMILES: CC1=CCC2OC2C1O
Rotational constants A, B, C (GHz): 2.46261, 1.71569, 1.13294
Dipole moment mu (Debye): 2.133
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1099.8559
Zero-point vibrational energy (Hartree): 0.159745
Internal energy at 0 K (Hartree): -423.02623
Internal energy at 298.15 K (Hartree): -423.017938
Enthalpy at 298.15 K (Hartree): -423.016993
Free energy at 298.15 K (Hartree): -423.058959
Heat capacity at 298.15 K (cal/mol K): 32.192
Atomization energy at 0 K (kcal/mol): -1861.7802974421
Atomization energy at 298.15 K (kcal/mol): -1873.4638875131
Atomization enthalpy at 298.15 K (kcal/mol): -1884.1321680221
Atomization free energy at 298.15 K (kcal/mol): -1732.8071176541