Molecule SMILES: OC1CC(=O)C(=C1)C#C
Rotational constants A, B, C (GHz): 2.96588, 1.22502, 0.90299
Dipole moment mu (Debye): 3.8406
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0626
HOMO-LUMO gap (Hartree): 0.184
Electronic spatial extent r2 (Bohr^2): 1227.4551
Zero-point vibrational energy (Hartree): 0.110932
Internal energy at 0 K (Hartree): -420.624369
Internal energy at 298.15 K (Hartree): -420.615878
Enthalpy at 298.15 K (Hartree): -420.614934
Free energy at 298.15 K (Hartree): -420.657831
Heat capacity at 298.15 K (cal/mol K): 31.365
Atomization energy at 0 K (kcal/mol): -1610.2941430211
Atomization energy at 298.15 K (kcal/mol): -1618.2986478251
Atomization enthalpy at 298.15 K (kcal/mol): -1626.595571823
Atomization free energy at 298.15 K (kcal/mol): -1508.522850874