Molecule SMILES: OCC1=CC2OC2C1
Rotational constants A, B, C (GHz): 5.29163, 1.37888, 1.19467
Dipole moment mu (Debye): 2.8086
Isotropic polarizability alpha (Bohr^3): 65.88
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 992.6878
Zero-point vibrational energy (Hartree): 0.130373
Internal energy at 0 K (Hartree): -383.719112
Internal energy at 298.15 K (Hartree): -383.711766
Enthalpy at 298.15 K (Hartree): -383.710822
Free energy at 298.15 K (Hartree): -383.750925
Heat capacity at 298.15 K (cal/mol K): 27.372
Atomization energy at 0 K (kcal/mol): -1573.2516592421
Atomization energy at 298.15 K (kcal/mol): -1582.862587086
Atomization enthalpy at 298.15 K (kcal/mol): -1591.753134598
Atomization free energy at 298.15 K (kcal/mol): -1466.201761387