Molecule SMILES: c1c[nH]c2c1c(no2)N
Rotational constants A, B, C (GHz): 3.54512, 1.62541, 1.11594
Dipole moment mu (Debye): 3.1646
Isotropic polarizability alpha (Bohr^3): 69.5
HOMO energy (Hartree): -0.2071
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1000.6959
Zero-point vibrational energy (Hartree): 0.104212
Internal energy at 0 K (Hartree): -432.868637
Internal energy at 298.15 K (Hartree): -432.861754
Enthalpy at 298.15 K (Hartree): -432.86081
Free energy at 298.15 K (Hartree): -432.899587
Heat capacity at 298.15 K (cal/mol K): 27.416
Atomization energy at 0 K (kcal/mol): -1454.09523025
Atomization energy at 298.15 K (kcal/mol): -1462.218961764
Atomization enthalpy at 298.15 K (kcal/mol): -1469.922889757
Atomization free energy at 298.15 K (kcal/mol): -1356.764819296