Molecule SMILES: C1CC(=C2COC2)C=C1
Rotational constants A, B, C (GHz): 4.67559, 0.95703, 0.81049
Dipole moment mu (Debye): 2.4064
Isotropic polarizability alpha (Bohr^3): 90.67
HOMO energy (Hartree): -0.2062
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.1888
Electronic spatial extent r2 (Bohr^2): 1401.0302
Zero-point vibrational energy (Hartree): 0.160115
Internal energy at 0 K (Hartree): -385.882637
Internal energy at 298.15 K (Hartree): -385.87446
Enthalpy at 298.15 K (Hartree): -385.873516
Free energy at 298.15 K (Hartree): -385.916217
Heat capacity at 298.15 K (cal/mol K): 30.277
Atomization energy at 0 K (kcal/mol): -1908.350250368
Atomization energy at 298.15 K (kcal/mol): -1920.1066314831
Atomization enthalpy at 298.15 K (kcal/mol): -1930.775539501
Atomization free energy at 298.15 K (kcal/mol): -1780.167104411