Molecule SMILES: c1cc(oc1)N(=O)=O
Rotational constants A, B, C (GHz): 5.44078, 1.74353, 1.3204
Dipole moment mu (Debye): 4.8973
Isotropic polarizability alpha (Bohr^3): 59.02
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): -0.0884
HOMO-LUMO gap (Hartree): 0.1793
Electronic spatial extent r2 (Bohr^2): 826.767
Zero-point vibrational energy (Hartree): 0.072826
Internal energy at 0 K (Hartree): -434.476794
Internal energy at 298.15 K (Hartree): -434.470778
Enthalpy at 298.15 K (Hartree): -434.469834
Free energy at 298.15 K (Hartree): -434.507435
Heat capacity at 298.15 K (cal/mol K): 21.629
Atomization energy at 0 K (kcal/mol): -1136.600149101
Atomization energy at 298.15 K (kcal/mol): -1142.601645177
Atomization enthalpy at 298.15 K (kcal/mol): -1148.527212664
Atomization free energy at 298.15 K (kcal/mol): -1061.678084537