Molecule SMILES: OC1CC2=CCOC12
Rotational constants A, B, C (GHz): 3.61742, 2.09638, 1.7496
Dipole moment mu (Debye): 2.5198
Isotropic polarizability alpha (Bohr^3): 67.43
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 794.4669
Zero-point vibrational energy (Hartree): 0.130922
Internal energy at 0 K (Hartree): -383.696132
Internal energy at 298.15 K (Hartree): -383.689208
Enthalpy at 298.15 K (Hartree): -383.688263
Free energy at 298.15 K (Hartree): -383.727125
Heat capacity at 298.15 K (cal/mol K): 26.54
Atomization energy at 0 K (kcal/mol): -1558.831502422
Atomization energy at 298.15 K (kcal/mol): -1568.707239064
Atomization enthalpy at 298.15 K (kcal/mol): -1577.597159067
Atomization free energy at 298.15 K (kcal/mol): -1451.2670471871