Molecule SMILES: c1c(c(n[nH]1)C#N)N
Rotational constants A, B, C (GHz): 3.61346, 2.00489, 1.29129
Dipole moment mu (Debye): 6.3072
Isotropic polarizability alpha (Bohr^3): 63.71
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.1971
Electronic spatial extent r2 (Bohr^2): 853.7918
Zero-point vibrational energy (Hartree): 0.086784
Internal energy at 0 K (Hartree): -373.731409
Internal energy at 298.15 K (Hartree): -373.724585
Enthalpy at 298.15 K (Hartree): -373.723641
Free energy at 298.15 K (Hartree): -373.762366
Heat capacity at 298.15 K (cal/mol K): 25.177
Atomization energy at 0 K (kcal/mol): -1259.903157565
Atomization energy at 298.15 K (kcal/mol): -1266.286179113
Atomization enthalpy at 298.15 K (kcal/mol): -1272.804742605
Atomization free energy at 298.15 K (kcal/mol): -1178.337655218