Molecule SMILES: C(C1CO1)C1OCC=C1
Rotational constants A, B, C (GHz): 4.90635, 0.8369, 0.78211
Dipole moment mu (Debye): 2.6571
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 1474.1376
Zero-point vibrational energy (Hartree): 0.159086
Internal energy at 0 K (Hartree): -423.001572
Internal energy at 298.15 K (Hartree): -422.993133
Enthalpy at 298.15 K (Hartree): -422.992189
Free energy at 298.15 K (Hartree): -423.035806
Heat capacity at 298.15 K (cal/mol K): 30.863
Atomization energy at 0 K (kcal/mol): -1846.3071805201
Atomization energy at 298.15 K (kcal/mol): -1857.898526768
Atomization enthalpy at 298.15 K (kcal/mol): -1868.567434786
Atomization free energy at 298.15 K (kcal/mol): -1718.278401777