Molecule SMILES: OC1C(O)C1C#CC#N
Rotational constants A, B, C (GHz): 3.54708, 0.80878, 0.78335
Dipole moment mu (Debye): 6.8117
Isotropic polarizability alpha (Bohr^3): 79.12
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1446.93
Zero-point vibrational energy (Hartree): 0.099401
Internal energy at 0 K (Hartree): -436.6417
Internal energy at 298.15 K (Hartree): -436.63282
Enthalpy at 298.15 K (Hartree): -436.631876
Free energy at 298.15 K (Hartree): -436.675984
Heat capacity at 298.15 K (cal/mol K): 31.611
Atomization energy at 0 K (kcal/mol): -1472.5653301561
Atomization energy at 298.15 K (kcal/mol): -1479.436553706
Atomization enthalpy at 298.15 K (kcal/mol): -1487.140481699
Atomization free energy at 298.15 K (kcal/mol): -1377.687224374