Molecule SMILES: c1c(con1)N(=O)=O
Rotational constants A, B, C (GHz): 5.5311, 1.6508, 1.27135
Dipole moment mu (Debye): 1.4566
Isotropic polarizability alpha (Bohr^3): 52.18
HOMO energy (Hartree): -0.3077
LUMO energy (Hartree): -0.0983
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 830.535
Zero-point vibrational energy (Hartree): 0.060817
Internal energy at 0 K (Hartree): -450.497687
Internal energy at 298.15 K (Hartree): -450.491756
Enthalpy at 298.15 K (Hartree): -450.490812
Free energy at 298.15 K (Hartree): -450.528391
Heat capacity at 298.15 K (cal/mol K): 20.741
Atomization energy at 0 K (kcal/mol): -1001.106523294
Atomization energy at 298.15 K (kcal/mol): -1006.272177382
Atomization enthalpy at 298.15 K (kcal/mol): -1011.604748864
Atomization free energy at 298.15 K (kcal/mol): -932.601365764