Molecule SMILES: C1c2c(nno2)NC=N1
Rotational constants A, B, C (GHz): 3.86722, 1.66623, 1.17472
Dipole moment mu (Debye): 2.8375
Isotropic polarizability alpha (Bohr^3): 65.33
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): -0.0451
HOMO-LUMO gap (Hartree): 0.1799
Electronic spatial extent r2 (Bohr^2): 938.5355
Zero-point vibrational energy (Hartree): 0.091846
Internal energy at 0 K (Hartree): -448.908333
Internal energy at 298.15 K (Hartree): -448.90181
Enthalpy at 298.15 K (Hartree): -448.900866
Free energy at 298.15 K (Hartree): -448.939415
Heat capacity at 298.15 K (cal/mol K): 24.719
Atomization energy at 0 K (kcal/mol): -1330.40065617
Atomization energy at 298.15 K (kcal/mol): -1337.861110671
Atomization enthalpy at 298.15 K (kcal/mol): -1344.972042659
Atomization free energy at 298.15 K (kcal/mol): -1239.530450371