Molecule SMILES: c1nnc2n1c(no2)O
Rotational constants A, B, C (GHz): 3.66159, 1.77239, 1.19429
Dipole moment mu (Debye): 5.8253
Isotropic polarizability alpha (Bohr^3): 57
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 897.8636
Zero-point vibrational energy (Hartree): 0.067946
Internal energy at 0 K (Hartree): -484.827534
Internal energy at 298.15 K (Hartree): -484.82148
Enthalpy at 298.15 K (Hartree): -484.820536
Free energy at 298.15 K (Hartree): -484.858018
Heat capacity at 298.15 K (cal/mol K): 23.108
Atomization energy at 0 K (kcal/mol): -1143.36532363
Atomization energy at 298.15 K (kcal/mol): -1149.342346855
Atomization enthalpy at 298.15 K (kcal/mol): -1155.267286833
Atomization free energy at 298.15 K (kcal/mol): -1065.234805549