Molecule SMILES: c1c([nH]c(n1)CC#N)N
Rotational constants A, B, C (GHz): 3.56251, 1.07894, 0.8495
Dipole moment mu (Debye): 2.7653
Isotropic polarizability alpha (Bohr^3): 72.57
HOMO energy (Hartree): -0.2081
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1283.4779
Zero-point vibrational energy (Hartree): 0.114627
Internal energy at 0 K (Hartree): -413.038418
Internal energy at 298.15 K (Hartree): -413.030028
Enthalpy at 298.15 K (Hartree): -413.029084
Free energy at 298.15 K (Hartree): -413.072553
Heat capacity at 298.15 K (cal/mol K): 30.098
Atomization energy at 0 K (kcal/mol): -1548.363397284
Atomization energy at 298.15 K (kcal/mol): -1556.4300254791
Atomization enthalpy at 298.15 K (kcal/mol): -1564.726949477
Atomization free energy at 298.15 K (kcal/mol): -1446.294038362