Molecule SMILES: Cc1c(nno1)NC=N
Rotational constants A, B, C (GHz): 3.05425, 1.37847, 0.98683
Dipole moment mu (Debye): 4.0469
Isotropic polarizability alpha (Bohr^3): 71.54
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.1959
Electronic spatial extent r2 (Bohr^2): 1137.0643
Zero-point vibrational energy (Hartree): 0.112883
Internal energy at 0 K (Hartree): -450.111473
Internal energy at 298.15 K (Hartree): -450.103205
Enthalpy at 298.15 K (Hartree): -450.102261
Free energy at 298.15 K (Hartree): -450.145185
Heat capacity at 298.15 K (cal/mol K): 29.583
Atomization energy at 0 K (kcal/mol): -1457.530214516
Atomization energy at 298.15 K (kcal/mol): -1465.6727713
Atomization enthalpy at 298.15 K (kcal/mol): -1473.969695298
Atomization free energy at 298.15 K (kcal/mol): -1354.9393956151