Molecule SMILES: OC1C2C1C(=O)C2C#C
Rotational constants A, B, C (GHz): 2.88577, 1.32742, 1.09762
Dipole moment mu (Debye): 3.2432
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1104.8749
Zero-point vibrational energy (Hartree): 0.110504
Internal energy at 0 K (Hartree): -420.569759
Internal energy at 298.15 K (Hartree): -420.561532
Enthalpy at 298.15 K (Hartree): -420.560588
Free energy at 298.15 K (Hartree): -420.602662
Heat capacity at 298.15 K (cal/mol K): 31.034
Atomization energy at 0 K (kcal/mol): -1576.025876531
Atomization energy at 298.15 K (kcal/mol): -1584.1960437111
Atomization enthalpy at 298.15 K (kcal/mol): -1592.492967709
Atomization free energy at 298.15 K (kcal/mol): -1473.9038068531