Molecule SMILES: C(=O)C#CC(=O)C#N
Rotational constants A, B, C (GHz): 4.96467, 0.91097, 0.79305
Dipole moment mu (Debye): 2.5642
Isotropic polarizability alpha (Bohr^3): 62.78
HOMO energy (Hartree): -0.3074
LUMO energy (Hartree): -0.1328
HOMO-LUMO gap (Hartree): 0.1746
Electronic spatial extent r2 (Bohr^2): 1281.9697
Zero-point vibrational energy (Hartree): 0.046077
Internal energy at 0 K (Hartree): -396.174984
Internal energy at 298.15 K (Hartree): -396.167097
Enthalpy at 298.15 K (Hartree): -396.166153
Free energy at 298.15 K (Hartree): -396.208902
Heat capacity at 298.15 K (cal/mol K): 24.693
Atomization energy at 0 K (kcal/mol): -1084.2301304881
Atomization energy at 298.15 K (kcal/mol): -1087.281079246
Atomization enthalpy at 298.15 K (kcal/mol): -1092.020654723
Atomization free energy at 298.15 K (kcal/mol): -1024.991398361