Molecule SMILES: c1c(c([nH]n1)N)C#N
Rotational constants A, B, C (GHz): 3.71146, 1.9348, 1.27376
Dipole moment mu (Debye): 5.1793
Isotropic polarizability alpha (Bohr^3): 63.36
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 861.0743
Zero-point vibrational energy (Hartree): 0.086911
Internal energy at 0 K (Hartree): -373.740541
Internal energy at 298.15 K (Hartree): -373.733682
Enthalpy at 298.15 K (Hartree): -373.732737
Free energy at 298.15 K (Hartree): -373.771558
Heat capacity at 298.15 K (cal/mol K): 25.157
Atomization energy at 0 K (kcal/mol): -1265.633569753
Atomization energy at 298.15 K (kcal/mol): -1271.994628486
Atomization enthalpy at 298.15 K (kcal/mol): -1278.512564469
Atomization free energy at 298.15 K (kcal/mol): -1184.105717946