Molecule SMILES: C(=O)C(=O)C#CC#N
Rotational constants A, B, C (GHz): 7.71298, 0.81886, 0.74027
Dipole moment mu (Debye): 1.4423
Isotropic polarizability alpha (Bohr^3): 65.82
HOMO energy (Hartree): -0.2888
LUMO energy (Hartree): -0.1493
HOMO-LUMO gap (Hartree): 0.1394
Electronic spatial extent r2 (Bohr^2): 1339.287
Zero-point vibrational energy (Hartree): 0.046213
Internal energy at 0 K (Hartree): -396.180018
Internal energy at 298.15 K (Hartree): -396.172333
Enthalpy at 298.15 K (Hartree): -396.171388
Free energy at 298.15 K (Hartree): -396.213322
Heat capacity at 298.15 K (cal/mol K): 24.614
Atomization energy at 0 K (kcal/mol): -1087.3890107941
Atomization energy at 298.15 K (kcal/mol): -1090.56671637
Atomization enthalpy at 298.15 K (kcal/mol): -1095.305664338
Atomization free energy at 298.15 K (kcal/mol): -1027.764988141