Molecule SMILES: c1c(nno1)C(=N)N
Rotational constants A, B, C (GHz): 5.18542, 1.61357, 1.23272
Dipole moment mu (Debye): 0.8474
Isotropic polarizability alpha (Bohr^3): 58.25
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0588
HOMO-LUMO gap (Hartree): 0.1845
Electronic spatial extent r2 (Bohr^2): 885.8219
Zero-point vibrational energy (Hartree): 0.084646
Internal energy at 0 K (Hartree): -410.82277
Internal energy at 298.15 K (Hartree): -410.815935
Enthalpy at 298.15 K (Hartree): -410.814991
Free energy at 298.15 K (Hartree): -410.854254
Heat capacity at 298.15 K (cal/mol K): 24.976
Atomization energy at 0 K (kcal/mol): -1180.557154551
Atomization energy at 298.15 K (kcal/mol): -1186.932645991
Atomization enthalpy at 298.15 K (kcal/mol): -1193.451209483
Atomization free energy at 298.15 K (kcal/mol): -1099.066325775