Molecule SMILES: c1c[nH]cc(c1=NO)N
Rotational constants A, B, C (GHz): 2.56678, 1.56137, 0.97183
Dipole moment mu (Debye): 3.5764
Isotropic polarizability alpha (Bohr^3): 81.95
HOMO energy (Hartree): -0.1593
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.168
Electronic spatial extent r2 (Bohr^2): 1144.0353
Zero-point vibrational energy (Hartree): 0.126292
Internal energy at 0 K (Hartree): -434.058244
Internal energy at 298.15 K (Hartree): -434.049969
Enthalpy at 298.15 K (Hartree): -434.049025
Free energy at 298.15 K (Hartree): -434.090544
Heat capacity at 298.15 K (cal/mol K): 32.321
Atomization energy at 0 K (kcal/mol): -1572.732709299
Atomization energy at 298.15 K (kcal/mol): -1581.760053773
Atomization enthalpy at 298.15 K (kcal/mol): -1590.649973776
Atomization free energy at 298.15 K (kcal/mol): -1462.878473723