Molecule SMILES: OCC1OC2OC1C=C2
Rotational constants A, B, C (GHz): 3.3899, 1.3661, 1.30281
Dipole moment mu (Debye): 2.1037
Isotropic polarizability alpha (Bohr^3): 66.75
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 1016.9347
Zero-point vibrational energy (Hartree): 0.137523
Internal energy at 0 K (Hartree): -458.940485
Internal energy at 298.15 K (Hartree): -458.93333
Enthalpy at 298.15 K (Hartree): -458.932386
Free energy at 298.15 K (Hartree): -458.972168
Heat capacity at 298.15 K (cal/mol K): 28.483
Atomization energy at 0 K (kcal/mol): -1671.6413053881
Atomization energy at 298.15 K (kcal/mol): -1682.260640195
Atomization enthalpy at 298.15 K (kcal/mol): -1691.743556203
Atomization free energy at 298.15 K (kcal/mol): -1555.126689286