Molecule SMILES: OC(C#N)C#CC#N
Rotational constants A, B, C (GHz): 4.85788, 0.92758, 0.80237
Dipole moment mu (Debye): 2.6824
Isotropic polarizability alpha (Bohr^3): 65.23
HOMO energy (Hartree): -0.3179
LUMO energy (Hartree): -0.0806
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 1273.4206
Zero-point vibrational energy (Hartree): 0.059463
Internal energy at 0 K (Hartree): -376.296053
Internal energy at 298.15 K (Hartree): -376.288243
Enthalpy at 298.15 K (Hartree): -376.287299
Free energy at 298.15 K (Hartree): -376.328967
Heat capacity at 298.15 K (cal/mol K): 26.221
Atomization energy at 0 K (kcal/mol): -1147.931079114
Atomization energy at 298.15 K (kcal/mol): -1151.9188988091
Atomization enthalpy at 298.15 K (kcal/mol): -1157.251470291
Atomization free energy at 298.15 K (kcal/mol): -1081.324763818