Molecule SMILES: OC1C=CCOCC=C1
Rotational constants A, B, C (GHz): 2.07598, 1.86702, 1.31554
Dipole moment mu (Debye): 1.8597
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1042.2743
Zero-point vibrational energy (Hartree): 0.16035
Internal energy at 0 K (Hartree): -422.995637
Internal energy at 298.15 K (Hartree): -422.98739
Enthalpy at 298.15 K (Hartree): -422.986445
Free energy at 298.15 K (Hartree): -423.027967
Heat capacity at 298.15 K (cal/mol K): 32.366
Atomization energy at 0 K (kcal/mol): -1842.582914605
Atomization energy at 298.15 K (kcal/mol): -1854.294742581
Atomization enthalpy at 298.15 K (kcal/mol): -1864.96302309
Atomization free energy at 298.15 K (kcal/mol): -1713.3593587261