Molecule SMILES: OC1CC=C(C#C)C1=O
Rotational constants A, B, C (GHz): 3.38369, 1.24149, 0.93298
Dipole moment mu (Debye): 2.7997
Isotropic polarizability alpha (Bohr^3): 78.03
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0663
HOMO-LUMO gap (Hartree): 0.1842
Electronic spatial extent r2 (Bohr^2): 1188.4032
Zero-point vibrational energy (Hartree): 0.111407
Internal energy at 0 K (Hartree): -420.626732
Internal energy at 298.15 K (Hartree): -420.618465
Enthalpy at 298.15 K (Hartree): -420.617521
Free energy at 298.15 K (Hartree): -420.659749
Heat capacity at 298.15 K (cal/mol K): 30.881
Atomization energy at 0 K (kcal/mol): -1611.7769467881
Atomization energy at 298.15 K (kcal/mol): -1619.9220136081
Atomization enthalpy at 298.15 K (kcal/mol): -1628.218937606
Atomization free energy at 298.15 K (kcal/mol): -1509.726413136