Molecule SMILES: C(C#N)c1c([nH]nn1)N
Rotational constants A, B, C (GHz): 3.34876, 1.3107, 0.97808
Dipole moment mu (Debye): 3.0077
Isotropic polarizability alpha (Bohr^3): 67.83
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1116.5061
Zero-point vibrational energy (Hartree): 0.10279
Internal energy at 0 K (Hartree): -429.05958
Internal energy at 298.15 K (Hartree): -429.051529
Enthalpy at 298.15 K (Hartree): -429.050585
Free energy at 298.15 K (Hartree): -429.092694
Heat capacity at 298.15 K (cal/mol K): 29.12
Atomization energy at 0 K (kcal/mol): -1413.038571398
Atomization energy at 298.15 K (kcal/mol): -1420.428744891
Atomization enthalpy at 298.15 K (kcal/mol): -1428.132672884
Atomization free energy at 298.15 K (kcal/mol): -1316.705899754