Molecule SMILES: c1conc(c1=NO)N
Rotational constants A, B, C (GHz): 2.68948, 1.56491, 0.98995
Dipole moment mu (Debye): 1.9741
Isotropic polarizability alpha (Bohr^3): 72.92
HOMO energy (Hartree): -0.2075
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.173
Electronic spatial extent r2 (Bohr^2): 1095.5587
Zero-point vibrational energy (Hartree): 0.101391
Internal energy at 0 K (Hartree): -469.944952
Internal energy at 298.15 K (Hartree): -469.937141
Enthalpy at 298.15 K (Hartree): -469.936197
Free energy at 298.15 K (Hartree): -469.977052
Heat capacity at 298.15 K (cal/mol K): 29.986
Atomization energy at 0 K (kcal/mol): -1365.307726822
Atomization energy at 298.15 K (kcal/mol): -1372.848502475
Atomization enthalpy at 298.15 K (kcal/mol): -1380.552430468
Atomization free energy at 298.15 K (kcal/mol): -1268.442927546