Molecule SMILES: c1c2c(no1)NC=NC2
Rotational constants A, B, C (GHz): 3.86196, 1.61007, 1.14425
Dipole moment mu (Debye): 1.0188
Isotropic polarizability alpha (Bohr^3): 68.71
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 972.4902
Zero-point vibrational energy (Hartree): 0.104538
Internal energy at 0 K (Hartree): -432.872602
Internal energy at 298.15 K (Hartree): -432.865939
Enthalpy at 298.15 K (Hartree): -432.864995
Free energy at 298.15 K (Hartree): -432.904796
Heat capacity at 298.15 K (cal/mol K): 25.191
Atomization energy at 0 K (kcal/mol): -1456.583303435
Atomization energy at 298.15 K (kcal/mol): -1464.845086929
Atomization enthalpy at 298.15 K (kcal/mol): -1472.549014922
Atomization free energy at 298.15 K (kcal/mol): -1360.033513677