Molecule SMILES: c1[nH]c(=NCC#N)[nH]n1
Rotational constants A, B, C (GHz): 3.75083, 1.20691, 0.96167
Dipole moment mu (Debye): 4.264
Isotropic polarizability alpha (Bohr^3): 69.09
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1146.5972
Zero-point vibrational energy (Hartree): 0.10288
Internal energy at 0 K (Hartree): -429.062754
Internal energy at 298.15 K (Hartree): -429.054802
Enthalpy at 298.15 K (Hartree): -429.053857
Free energy at 298.15 K (Hartree): -429.09596
Heat capacity at 298.15 K (cal/mol K): 28.416
Atomization energy at 0 K (kcal/mol): -1415.030284964
Atomization energy at 298.15 K (kcal/mol): -1422.482581848
Atomization enthalpy at 298.15 K (kcal/mol): -1430.185882332
Atomization free energy at 298.15 K (kcal/mol): -1318.755344148