Molecule SMILES: NC(C#N)C1=CN=CO1
Rotational constants A, B, C (GHz): 3.3385, 1.14589, 1.05231
Dipole moment mu (Debye): 3.6155
Isotropic polarizability alpha (Bohr^3): 67.77
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 1140.3515
Zero-point vibrational energy (Hartree): 0.102807
Internal energy at 0 K (Hartree): -432.892235
Internal energy at 298.15 K (Hartree): -432.884329
Enthalpy at 298.15 K (Hartree): -432.883385
Free energy at 298.15 K (Hartree): -432.925532
Heat capacity at 298.15 K (cal/mol K): 28.065
Atomization energy at 0 K (kcal/mol): -1468.903187632
Atomization energy at 298.15 K (kcal/mol): -1476.384977439
Atomization enthalpy at 298.15 K (kcal/mol): -1484.088905432
Atomization free energy at 298.15 K (kcal/mol): -1373.045540301