Molecule SMILES: C1CC(=O)OCC=C1
Rotational constants A, B, C (GHz): 3.44872, 1.95685, 1.36737
Dipole moment mu (Debye): 4.3295
Isotropic polarizability alpha (Bohr^3): 66.02
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 888.6365
Zero-point vibrational energy (Hartree): 0.131826
Internal energy at 0 K (Hartree): -383.770338
Internal energy at 298.15 K (Hartree): -383.763227
Enthalpy at 298.15 K (Hartree): -383.762283
Free energy at 298.15 K (Hartree): -383.802117
Heat capacity at 298.15 K (cal/mol K): 26.638
Atomization energy at 0 K (kcal/mol): -1605.396435276
Atomization energy at 298.15 K (kcal/mol): -1615.154827735
Atomization enthalpy at 298.15 K (kcal/mol): -1624.045375247
Atomization free energy at 298.15 K (kcal/mol): -1498.325202115