Molecule SMILES: c12c(noc1nno2)N
Rotational constants A, B, C (GHz): 3.6373, 1.6839, 1.15233
Dipole moment mu (Debye): 3.8706
Isotropic polarizability alpha (Bohr^3): 59.97
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0802
HOMO-LUMO gap (Hartree): 0.1813
Electronic spatial extent r2 (Bohr^2): 929.7148
Zero-point vibrational energy (Hartree): 0.066765
Internal energy at 0 K (Hartree): -484.785633
Internal energy at 298.15 K (Hartree): -484.779147
Enthalpy at 298.15 K (Hartree): -484.778203
Free energy at 298.15 K (Hartree): -484.816386
Heat capacity at 298.15 K (cal/mol K): 24.738
Atomization energy at 0 K (kcal/mol): -1117.072069021
Atomization energy at 298.15 K (kcal/mol): -1122.778008358
Atomization enthalpy at 298.15 K (kcal/mol): -1128.702948336
Atomization free energy at 298.15 K (kcal/mol): -1039.110350861