Molecule SMILES: c1c(nno1)NC=N
Rotational constants A, B, C (GHz): 6.02789, 1.49216, 1.19608
Dipole moment mu (Debye): 4.3025
Isotropic polarizability alpha (Bohr^3): 59.18
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.196
Electronic spatial extent r2 (Bohr^2): 909.9254
Zero-point vibrational energy (Hartree): 0.08514
Internal energy at 0 K (Hartree): -410.815982
Internal energy at 298.15 K (Hartree): -410.809406
Enthalpy at 298.15 K (Hartree): -410.808462
Free energy at 298.15 K (Hartree): -410.847069
Heat capacity at 298.15 K (cal/mol K): 23.775
Atomization energy at 0 K (kcal/mol): -1176.297623459
Atomization energy at 298.15 K (kcal/mol): -1182.83563973
Atomization enthalpy at 298.15 K (kcal/mol): -1189.354203222
Atomization free energy at 298.15 K (kcal/mol): -1094.55767361