Molecule SMILES: c1c(c(no1)O)NC=N
Rotational constants A, B, C (GHz): 3.2205, 1.28499, 0.9185
Dipole moment mu (Debye): 3.9768
Isotropic polarizability alpha (Bohr^3): 67.18
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1171.9534
Zero-point vibrational energy (Hartree): 0.102161
Internal energy at 0 K (Hartree): -469.996018
Internal energy at 298.15 K (Hartree): -469.988191
Enthalpy at 298.15 K (Hartree): -469.987247
Free energy at 298.15 K (Hartree): -470.02868
Heat capacity at 298.15 K (cal/mol K): 28.978
Atomization energy at 0 K (kcal/mol): -1397.352101416
Atomization energy at 298.15 K (kcal/mol): -1404.882836925
Atomization enthalpy at 298.15 K (kcal/mol): -1412.586764918
Atomization free energy at 298.15 K (kcal/mol): -1300.839962198