Molecule SMILES: COCC(O)C(=O)C#C
Rotational constants A, B, C (GHz): 1.92948, 1.35637, 0.85764
Dipole moment mu (Debye): 3.0622
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): -0.0712
HOMO-LUMO gap (Hartree): 0.192
Electronic spatial extent r2 (Bohr^2): 1333.3036
Zero-point vibrational energy (Hartree): 0.131664
Internal energy at 0 K (Hartree): -458.920501
Internal energy at 298.15 K (Hartree): -458.91028
Enthalpy at 298.15 K (Hartree): -458.909336
Free energy at 298.15 K (Hartree): -458.95688
Heat capacity at 298.15 K (cal/mol K): 35.233
Atomization energy at 0 K (kcal/mol): -1659.1011655321
Atomization energy at 298.15 K (kcal/mol): -1667.796557745
Atomization enthalpy at 298.15 K (kcal/mol): -1677.279473753
Atomization free energy at 298.15 K (kcal/mol): -1545.533331694