Molecule SMILES: OC1C=CCC2COC12
Rotational constants A, B, C (GHz): 2.33366, 1.90829, 1.27015
Dipole moment mu (Debye): 2.9355
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1023.4323
Zero-point vibrational energy (Hartree): 0.161598
Internal energy at 0 K (Hartree): -423.017733
Internal energy at 298.15 K (Hartree): -423.010177
Enthalpy at 298.15 K (Hartree): -423.009233
Free energy at 298.15 K (Hartree): -423.04977
Heat capacity at 298.15 K (cal/mol K): 30.019
Atomization energy at 0 K (kcal/mol): -1856.4483534691
Atomization energy at 298.15 K (kcal/mol): -1868.593790164
Atomization enthalpy at 298.15 K (kcal/mol): -1879.262698182
Atomization free energy at 298.15 K (kcal/mol): -1727.0409374531