Molecule SMILES: O=C(C#N)C1(CN1)C#N
Rotational constants A, B, C (GHz): 2.19912, 1.69906, 1.04847
Dipole moment mu (Debye): 4.4261
Isotropic polarizability alpha (Bohr^3): 66.29
HOMO energy (Hartree): -0.3097
LUMO energy (Hartree): -0.1216
HOMO-LUMO gap (Hartree): 0.1881
Electronic spatial extent r2 (Bohr^2): 1057.7528
Zero-point vibrational energy (Hartree): 0.07676
Internal energy at 0 K (Hartree): -431.657681
Internal energy at 298.15 K (Hartree): -431.649501
Enthalpy at 298.15 K (Hartree): -431.648557
Free energy at 298.15 K (Hartree): -431.691152
Heat capacity at 298.15 K (cal/mol K): 28.324
Atomization energy at 0 K (kcal/mol): -1322.0610615601
Atomization energy at 298.15 K (kcal/mol): -1327.593808413
Atomization enthalpy at 298.15 K (kcal/mol): -1334.111744396
Atomization free energy at 298.15 K (kcal/mol): -1239.683562567