Molecule SMILES: C1OC2CC1OCC=C2
Rotational constants A, B, C (GHz): 2.3354, 2.0695, 1.56128
Dipole moment mu (Debye): 0.6228
Isotropic polarizability alpha (Bohr^3): 74.95
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 935.3553
Zero-point vibrational energy (Hartree): 0.162233
Internal energy at 0 K (Hartree): -423.021877
Internal energy at 298.15 K (Hartree): -423.014762
Enthalpy at 298.15 K (Hartree): -423.013818
Free energy at 298.15 K (Hartree): -423.053255
Heat capacity at 298.15 K (cal/mol K): 28.829
Atomization energy at 0 K (kcal/mol): -1859.0487507651
Atomization energy at 298.15 K (kcal/mol): -1871.4709189291
Atomization enthalpy at 298.15 K (kcal/mol): -1882.139826947
Atomization free energy at 298.15 K (kcal/mol): -1729.227806318