Molecule SMILES: c1c(n[nH]n1)N=CN
Rotational constants A, B, C (GHz): 8.42285, 1.1711, 1.03186
Dipole moment mu (Debye): 3.3815
Isotropic polarizability alpha (Bohr^3): 67.04
HOMO energy (Hartree): -0.2113
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 1056.6052
Zero-point vibrational energy (Hartree): 0.098377
Internal energy at 0 K (Hartree): -390.971446
Internal energy at 298.15 K (Hartree): -390.964345
Enthalpy at 298.15 K (Hartree): -390.963401
Free energy at 298.15 K (Hartree): -391.003281
Heat capacity at 298.15 K (cal/mol K): 25.294
Atomization energy at 0 K (kcal/mol): -1261.58174414
Atomization energy at 298.15 K (kcal/mol): -1268.67887093
Atomization enthalpy at 298.15 K (kcal/mol): -1275.790430427
Atomization free energy at 298.15 K (kcal/mol): -1173.57360689