Molecule SMILES: OCC(O)C1OCC=C1
Rotational constants A, B, C (GHz): 3.61624, 1.00367, 0.83723
Dipole moment mu (Debye): 0.9347
Isotropic polarizability alpha (Bohr^3): 73.63
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1369.0033
Zero-point vibrational energy (Hartree): 0.158497
Internal energy at 0 K (Hartree): -460.153089
Internal energy at 298.15 K (Hartree): -460.143902
Enthalpy at 298.15 K (Hartree): -460.142958
Free energy at 298.15 K (Hartree): -460.187568
Heat capacity at 298.15 K (cal/mol K): 33.615
Atomization energy at 0 K (kcal/mol): -1804.7096089101
Atomization energy at 298.15 K (kcal/mol): -1815.830950917
Atomization enthalpy at 298.15 K (kcal/mol): -1826.499858935
Atomization free energy at 298.15 K (kcal/mol): -1676.5785462