Molecule SMILES: C1C(CO1)C#CC=O
Rotational constants A, B, C (GHz): 7.81128, 0.7945, 0.75956
Dipole moment mu (Debye): 2.7387
Isotropic polarizability alpha (Bohr^3): 70.05
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): -0.0664
HOMO-LUMO gap (Hartree): 0.1992
Electronic spatial extent r2 (Bohr^2): 1413.394
Zero-point vibrational energy (Hartree): 0.105774
Internal energy at 0 K (Hartree): -382.488379
Internal energy at 298.15 K (Hartree): -382.480223
Enthalpy at 298.15 K (Hartree): -382.479278
Free energy at 298.15 K (Hartree): -382.523618
Heat capacity at 298.15 K (cal/mol K): 26.579
Atomization energy at 0 K (kcal/mol): -1428.8072450591
Atomization energy at 298.15 K (kcal/mol): -1436.132785125
Atomization enthalpy at 298.15 K (kcal/mol): -1443.836713118
Atomization free energy at 298.15 K (kcal/mol): -1337.27815481