Molecule SMILES: COC1CC2OC1C=C2
Rotational constants A, B, C (GHz): 3.33149, 1.36716, 1.28887
Dipole moment mu (Debye): 1.7378
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 1067.4717
Zero-point vibrational energy (Hartree): 0.160744
Internal energy at 0 K (Hartree): -423.009102
Internal energy at 298.15 K (Hartree): -423.001499
Enthalpy at 298.15 K (Hartree): -423.000555
Free energy at 298.15 K (Hartree): -423.041245
Heat capacity at 298.15 K (cal/mol K): 29.886
Atomization energy at 0 K (kcal/mol): -1851.03232329
Atomization energy at 298.15 K (kcal/mol): -1863.148267062
Atomization enthalpy at 298.15 K (kcal/mol): -1873.81717508
Atomization free energy at 298.15 K (kcal/mol): -1721.6914232281