Molecule SMILES: OCC1OCC(=O)C=C1
Rotational constants A, B, C (GHz): 4.214, 1.01806, 0.85363
Dipole moment mu (Debye): 1.8671
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0642
HOMO-LUMO gap (Hartree): 0.1789
Electronic spatial extent r2 (Bohr^2): 1298.4403
Zero-point vibrational energy (Hartree): 0.135931
Internal energy at 0 K (Hartree): -458.977701
Internal energy at 298.15 K (Hartree): -458.969415
Enthalpy at 298.15 K (Hartree): -458.968471
Free energy at 298.15 K (Hartree): -459.011003
Heat capacity at 298.15 K (cal/mol K): 30.823
Atomization energy at 0 K (kcal/mol): -1694.9946803321
Atomization energy at 298.15 K (kcal/mol): -1704.90430246
Atomization enthalpy at 298.15 K (kcal/mol): -1714.387218468
Atomization free energy at 298.15 K (kcal/mol): -1579.496001301