Molecule SMILES: c1c([nH]nn1)CC#N
Rotational constants A, B, C (GHz): 6.30235, 1.38227, 1.14531
Dipole moment mu (Debye): 3.7185
Isotropic polarizability alpha (Bohr^3): 59.43
HOMO energy (Hartree): -0.2718
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 939.7352
Zero-point vibrational energy (Hartree): 0.085913
Internal energy at 0 K (Hartree): -373.711965
Internal energy at 298.15 K (Hartree): -373.70525
Enthalpy at 298.15 K (Hartree): -373.704306
Free energy at 298.15 K (Hartree): -373.744776
Heat capacity at 298.15 K (cal/mol K): 23.186
Atomization energy at 0 K (kcal/mol): -1247.701872569
Atomization energy at 298.15 K (kcal/mol): -1254.153292598
Atomization enthalpy at 298.15 K (kcal/mol): -1260.67185609
Atomization free energy at 298.15 K (kcal/mol): -1167.299771908