Molecule SMILES: c1c[nH]c(=NCC#N)[nH]1
Rotational constants A, B, C (GHz): 3.72227, 1.19262, 0.95364
Dipole moment mu (Debye): 3.9557
Isotropic polarizability alpha (Bohr^3): 73.43
HOMO energy (Hartree): -0.188
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1172.861
Zero-point vibrational energy (Hartree): 0.114122
Internal energy at 0 K (Hartree): -413.021242
Internal energy at 298.15 K (Hartree): -413.01303
Enthalpy at 298.15 K (Hartree): -413.012086
Free energy at 298.15 K (Hartree): -413.054552
Heat capacity at 298.15 K (cal/mol K): 29.921
Atomization energy at 0 K (kcal/mol): -1537.5853027
Atomization energy at 298.15 K (kcal/mol): -1545.763627497
Atomization enthalpy at 298.15 K (kcal/mol): -1554.060551495
Atomization free energy at 298.15 K (kcal/mol): -1434.998248853