Molecule SMILES: COC1C2OC1(C)C=C2
Rotational constants A, B, C (GHz): 2.69882, 1.52767, 1.20527
Dipole moment mu (Debye): 2.4473
Isotropic polarizability alpha (Bohr^3): 76.54
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 1102.8931
Zero-point vibrational energy (Hartree): 0.157518
Internal energy at 0 K (Hartree): -422.970658
Internal energy at 298.15 K (Hartree): -422.96209
Enthalpy at 298.15 K (Hartree): -422.961146
Free energy at 298.15 K (Hartree): -423.003791
Heat capacity at 298.15 K (cal/mol K): 32.658
Atomization energy at 0 K (kcal/mol): -1826.9083672941
Atomization energy at 298.15 K (kcal/mol): -1838.4187648811
Atomization enthalpy at 298.15 K (kcal/mol): -1849.087672899
Atomization free energy at 298.15 K (kcal/mol): -1698.188701142