Molecule SMILES: N=COC1=CC=NO1
Rotational constants A, B, C (GHz): 8.02703, 1.27338, 1.10176
Dipole moment mu (Debye): 0.8459
Isotropic polarizability alpha (Bohr^3): 60.97
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 987.3069
Zero-point vibrational energy (Hartree): 0.084125
Internal energy at 0 K (Hartree): -414.641065
Internal energy at 298.15 K (Hartree): -414.634297
Enthalpy at 298.15 K (Hartree): -414.633353
Free energy at 298.15 K (Hartree): -414.673303
Heat capacity at 298.15 K (cal/mol K): 23.434
Atomization energy at 0 K (kcal/mol): -1227.4107415451
Atomization energy at 298.15 K (kcal/mol): -1233.828903597
Atomization enthalpy at 298.15 K (kcal/mol): -1240.347467089
Atomization free energy at 298.15 K (kcal/mol): -1146.753244721