Molecule SMILES: C(c1c(nno1)C#N)N
Rotational constants A, B, C (GHz): 2.1906, 1.7655, 0.98972
Dipole moment mu (Debye): 5.4788
Isotropic polarizability alpha (Bohr^3): 67.26
HOMO energy (Hartree): -0.2744
LUMO energy (Hartree): -0.0637
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1093.0926
Zero-point vibrational energy (Hartree): 0.089174
Internal energy at 0 K (Hartree): -448.905206
Internal energy at 298.15 K (Hartree): -448.897056
Enthalpy at 298.15 K (Hartree): -448.896112
Free energy at 298.15 K (Hartree): -448.938999
Heat capacity at 298.15 K (cal/mol K): 28.453
Atomization energy at 0 K (kcal/mol): -1328.438435527
Atomization energy at 298.15 K (kcal/mol): -1334.877932885
Atomization enthalpy at 298.15 K (kcal/mol): -1341.9888648731
Atomization free energy at 298.15 K (kcal/mol): -1239.269406627