Molecule SMILES: OC12COC(C1)CC=C2
Rotational constants A, B, C (GHz): 2.60512, 1.82664, 1.46029
Dipole moment mu (Debye): 1.3169
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 962.9997
Zero-point vibrational energy (Hartree): 0.161308
Internal energy at 0 K (Hartree): -423.039764
Internal energy at 298.15 K (Hartree): -423.032384
Enthalpy at 298.15 K (Hartree): -423.03144
Free energy at 298.15 K (Hartree): -423.070999
Heat capacity at 298.15 K (cal/mol K): 30.507
Atomization energy at 0 K (kcal/mol): -1870.273004248
Atomization energy at 298.15 K (kcal/mol): -1882.528882527
Atomization enthalpy at 298.15 K (kcal/mol): -1893.197790545
Atomization free energy at 298.15 K (kcal/mol): -1740.362326014