Molecule SMILES: C1c2c(nno2)N=CN1
Rotational constants A, B, C (GHz): 3.79766, 1.69129, 1.17875
Dipole moment mu (Debye): 6.5047
Isotropic polarizability alpha (Bohr^3): 66.57
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): -0.0406
HOMO-LUMO gap (Hartree): 0.1764
Electronic spatial extent r2 (Bohr^2): 937.1729
Zero-point vibrational energy (Hartree): 0.091763
Internal energy at 0 K (Hartree): -448.912113
Internal energy at 298.15 K (Hartree): -448.905463
Enthalpy at 298.15 K (Hartree): -448.904519
Free energy at 298.15 K (Hartree): -448.943307
Heat capacity at 298.15 K (cal/mol K): 24.905
Atomization energy at 0 K (kcal/mol): -1332.77264019
Atomization energy at 298.15 K (kcal/mol): -1340.153401048
Atomization enthalpy at 298.15 K (kcal/mol): -1347.264333036
Atomization free energy at 298.15 K (kcal/mol): -1241.972715399