Molecule SMILES: OCC1OCC(O)C=C1
Rotational constants A, B, C (GHz): 3.22068, 1.09076, 0.96363
Dipole moment mu (Debye): 1.5215
Isotropic polarizability alpha (Bohr^3): 73.51
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1266.0388
Zero-point vibrational energy (Hartree): 0.159824
Internal energy at 0 K (Hartree): -460.157103
Internal energy at 298.15 K (Hartree): -460.148429
Enthalpy at 298.15 K (Hartree): -460.147485
Free energy at 298.15 K (Hartree): -460.190607
Heat capacity at 298.15 K (cal/mol K): 33.038
Atomization energy at 0 K (kcal/mol): -1807.2284300361
Atomization energy at 298.15 K (kcal/mol): -1818.6716841601
Atomization enthalpy at 298.15 K (kcal/mol): -1829.3405921781
Atomization free energy at 298.15 K (kcal/mol): -1678.485546051