Molecule SMILES: OCC1=CC2CC1C=C2
Rotational constants A, B, C (GHz): 3.57533, 1.22188, 1.15714
Dipole moment mu (Debye): 1.4888
Isotropic polarizability alpha (Bohr^3): 80.03
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1137.5023
Zero-point vibrational energy (Hartree): 0.160931
Internal energy at 0 K (Hartree): -385.872771
Internal energy at 298.15 K (Hartree): -385.865094
Enthalpy at 298.15 K (Hartree): -385.864149
Free energy at 298.15 K (Hartree): -385.905035
Heat capacity at 298.15 K (cal/mol K): 30.578
Atomization energy at 0 K (kcal/mol): -1902.1592465741
Atomization energy at 298.15 K (kcal/mol): -1914.229382189
Atomization enthalpy at 298.15 K (kcal/mol): -1924.897662698
Atomization free energy at 298.15 K (kcal/mol): -1773.1502987731