Molecule SMILES: N=COC(=O)C#CC#N
Rotational constants A, B, C (GHz): 5.55676, 0.62875, 0.56484
Dipole moment mu (Debye): 3.5996
Isotropic polarizability alpha (Bohr^3): 76.71
HOMO energy (Hartree): -0.305
LUMO energy (Hartree): -0.1132
HOMO-LUMO gap (Hartree): 0.1918
Electronic spatial extent r2 (Bohr^2): 1768.5427
Zero-point vibrational energy (Hartree): 0.064396
Internal energy at 0 K (Hartree): -451.543763
Internal energy at 298.15 K (Hartree): -451.535213
Enthalpy at 298.15 K (Hartree): -451.534268
Free energy at 298.15 K (Hartree): -451.578412
Heat capacity at 298.15 K (cal/mol K): 28.154
Atomization energy at 0 K (kcal/mol): -1262.8474297931
Atomization energy at 298.15 K (kcal/mol): -1267.259445572
Atomization enthalpy at 298.15 K (kcal/mol): -1273.183758041
Atomization free energy at 298.15 K (kcal/mol): -1187.946700535