Molecule SMILES: COC1C=CCOC1C
Rotational constants A, B, C (GHz): 2.21476, 1.56264, 1.04556
Dipole moment mu (Debye): 2.0462
Isotropic polarizability alpha (Bohr^3): 81.58
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1221.2736
Zero-point vibrational energy (Hartree): 0.181868
Internal energy at 0 K (Hartree): -424.220147
Internal energy at 298.15 K (Hartree): -424.210865
Enthalpy at 298.15 K (Hartree): -424.209921
Free energy at 298.15 K (Hartree): -424.254276
Heat capacity at 298.15 K (cal/mol K): 34.524
Atomization energy at 0 K (kcal/mol): -1983.1223402811
Atomization energy at 298.15 K (kcal/mol): -1995.9618019301
Atomization enthalpy at 298.15 K (kcal/mol): -2007.816701958
Atomization free energy at 298.15 K (kcal/mol): -1841.6567113211