Molecule SMILES: c1c[nH]c2c1cno2
Rotational constants A, B, C (GHz): 5.48716, 2.21161, 1.57629
Dipole moment mu (Debye): 3.6123
Isotropic polarizability alpha (Bohr^3): 60.96
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 725.9104
Zero-point vibrational energy (Hartree): 0.087163
Internal energy at 0 K (Hartree): -377.520646
Internal energy at 298.15 K (Hartree): -377.515168
Enthalpy at 298.15 K (Hartree): -377.514224
Free energy at 298.15 K (Hartree): -377.549981
Heat capacity at 298.15 K (cal/mol K): 21.658
Atomization energy at 0 K (kcal/mol): -1288.522588037
Atomization energy at 298.15 K (kcal/mol): -1295.7508642081
Atomization enthalpy at 298.15 K (kcal/mol): -1302.2694277
Atomization free energy at 298.15 K (kcal/mol): -1206.299456258