Molecule SMILES: C(c1c(n[nH]n1)C#N)N
Rotational constants A, B, C (GHz): 2.03064, 1.80653, 1.00951
Dipole moment mu (Debye): 4.9255
Isotropic polarizability alpha (Bohr^3): 69.85
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0429
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1108.4524
Zero-point vibrational energy (Hartree): 0.103957
Internal energy at 0 K (Hartree): -429.055371
Internal energy at 298.15 K (Hartree): -429.047361
Enthalpy at 298.15 K (Hartree): -429.046417
Free energy at 298.15 K (Hartree): -429.088857
Heat capacity at 298.15 K (cal/mol K): 28.295
Atomization energy at 0 K (kcal/mol): -1410.397386017
Atomization energy at 298.15 K (kcal/mol): -1417.813287379
Atomization enthalpy at 298.15 K (kcal/mol): -1425.517215372
Atomization free energy at 298.15 K (kcal/mol): -1314.298147721