Molecule SMILES: OC1COCC(C=O)=C1
Rotational constants A, B, C (GHz): 3.13449, 1.12404, 0.86653
Dipole moment mu (Debye): 3.4749
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0629
HOMO-LUMO gap (Hartree): 0.1894
Electronic spatial extent r2 (Bohr^2): 1282.4004
Zero-point vibrational energy (Hartree): 0.135412
Internal energy at 0 K (Hartree): -458.971656
Internal energy at 298.15 K (Hartree): -458.963131
Enthalpy at 298.15 K (Hartree): -458.962186
Free energy at 298.15 K (Hartree): -459.005065
Heat capacity at 298.15 K (cal/mol K): 31.188
Atomization energy at 0 K (kcal/mol): -1691.2013884271
Atomization energy at 298.15 K (kcal/mol): -1700.961035904
Atomization enthalpy at 298.15 K (kcal/mol): -1710.443324403
Atomization free energy at 298.15 K (kcal/mol): -1575.769852859