Molecule SMILES: OCC1(O)C2OC1C=C2
Rotational constants A, B, C (GHz): 3.33706, 1.43349, 1.28141
Dipole moment mu (Debye): 2.1807
Isotropic polarizability alpha (Bohr^3): 67.82
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 1012.8919
Zero-point vibrational energy (Hartree): 0.135378
Internal energy at 0 K (Hartree): -458.900115
Internal energy at 298.15 K (Hartree): -458.892315
Enthalpy at 298.15 K (Hartree): -458.891371
Free energy at 298.15 K (Hartree): -458.932135
Heat capacity at 298.15 K (cal/mol K): 30.991
Atomization energy at 0 K (kcal/mol): -1646.3087670581
Atomization energy at 298.15 K (kcal/mol): -1656.52335856
Atomization enthalpy at 298.15 K (kcal/mol): -1666.006274568
Atomization free energy at 298.15 K (kcal/mol): -1530.005621489