Molecule SMILES: c1c([nH]nc1N)C#N
Rotational constants A, B, C (GHz): 7.46458, 1.29424, 1.10445
Dipole moment mu (Debye): 3.4105
Isotropic polarizability alpha (Bohr^3): 65.56
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.1867
Electronic spatial extent r2 (Bohr^2): 976.7417
Zero-point vibrational energy (Hartree): 0.086693
Internal energy at 0 K (Hartree): -373.736936
Internal energy at 298.15 K (Hartree): -373.730085
Enthalpy at 298.15 K (Hartree): -373.729141
Free energy at 298.15 K (Hartree): -373.767853
Heat capacity at 298.15 K (cal/mol K): 25.261
Atomization energy at 0 K (kcal/mol): -1263.371399808
Atomization energy at 298.15 K (kcal/mol): -1269.737478613
Atomization enthalpy at 298.15 K (kcal/mol): -1276.256042105
Atomization free energy at 298.15 K (kcal/mol): -1181.780797101