Molecule SMILES: OCC1C(O)C=CC1=O
Rotational constants A, B, C (GHz): 2.28668, 1.63105, 1.02184
Dipole moment mu (Debye): 5.3252
Isotropic polarizability alpha (Bohr^3): 70.78
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0628
HOMO-LUMO gap (Hartree): 0.1884
Electronic spatial extent r2 (Bohr^2): 1126.964
Zero-point vibrational energy (Hartree): 0.135992
Internal energy at 0 K (Hartree): -458.984006
Internal energy at 298.15 K (Hartree): -458.975447
Enthalpy at 298.15 K (Hartree): -458.974502
Free energy at 298.15 K (Hartree): -459.017812
Heat capacity at 298.15 K (cal/mol K): 31.67
Atomization energy at 0 K (kcal/mol): -1698.9511245771
Atomization energy at 298.15 K (kcal/mol): -1708.689436748
Atomization enthalpy at 298.15 K (kcal/mol): -1718.171725247
Atomization free energy at 298.15 K (kcal/mol): -1583.768710082