Molecule SMILES: c1c(c(c(o1)C#N)N)N
Rotational constants A, B, C (GHz): 3.38295, 1.29779, 0.94096
Dipole moment mu (Debye): 6.0588
Isotropic polarizability alpha (Bohr^3): 74.82
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.1936
Electronic spatial extent r2 (Bohr^2): 1152.1992
Zero-point vibrational energy (Hartree): 0.102786
Internal energy at 0 K (Hartree): -432.900344
Internal energy at 298.15 K (Hartree): -432.892148
Enthalpy at 298.15 K (Hartree): -432.891204
Free energy at 298.15 K (Hartree): -432.933013
Heat capacity at 298.15 K (cal/mol K): 30.457
Atomization energy at 0 K (kcal/mol): -1473.9916581131
Atomization energy at 298.15 K (kcal/mol): -1481.29147031
Atomization enthalpy at 298.15 K (kcal/mol): -1488.995398303
Atomization free energy at 298.15 K (kcal/mol): -1377.73993513