Molecule SMILES: c1c2c(nno2)oc1N
Rotational constants A, B, C (GHz): 5.33517, 1.33156, 1.06646
Dipole moment mu (Debye): 6.4148
Isotropic polarizability alpha (Bohr^3): 67.28
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.1757
Electronic spatial extent r2 (Bohr^2): 1009.1497
Zero-point vibrational energy (Hartree): 0.078247
Internal energy at 0 K (Hartree): -468.775998
Internal energy at 298.15 K (Hartree): -468.769086
Enthalpy at 298.15 K (Hartree): -468.768142
Free energy at 298.15 K (Hartree): -468.807086
Heat capacity at 298.15 K (cal/mol K): 26.225
Atomization energy at 0 K (kcal/mol): -1259.6301911501
Atomization energy at 298.15 K (kcal/mol): -1265.957991906
Atomization enthalpy at 298.15 K (kcal/mol): -1272.4759278891
Atomization free energy at 298.15 K (kcal/mol): -1175.5013145381