Molecule SMILES: OCC1C2C=CC1C=C2
Rotational constants A, B, C (GHz): 3.0538, 1.3991, 1.33572
Dipole moment mu (Debye): 1.2852
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1048.573
Zero-point vibrational energy (Hartree): 0.161044
Internal energy at 0 K (Hartree): -385.867134
Internal energy at 298.15 K (Hartree): -385.859602
Enthalpy at 298.15 K (Hartree): -385.858658
Free energy at 298.15 K (Hartree): -385.899024
Heat capacity at 298.15 K (cal/mol K): 30.634
Atomization energy at 0 K (kcal/mol): -1898.6219783411
Atomization energy at 298.15 K (kcal/mol): -1910.783102761
Atomization enthalpy at 298.15 K (kcal/mol): -1921.452010779
Atomization free energy at 298.15 K (kcal/mol): -1769.378342174