Molecule SMILES: Cc1cc(=NO)cn[nH]1
Rotational constants A, B, C (GHz): 3.83158, 1.12634, 0.87521
Dipole moment mu (Debye): 3.3021
Isotropic polarizability alpha (Bohr^3): 82.53
HOMO energy (Hartree): -0.1825
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.1572
Electronic spatial extent r2 (Bohr^2): 1271.0923
Zero-point vibrational energy (Hartree): 0.124956
Internal energy at 0 K (Hartree): -434.037582
Internal energy at 298.15 K (Hartree): -434.02913
Enthalpy at 298.15 K (Hartree): -434.028186
Free energy at 298.15 K (Hartree): -434.07055
Heat capacity at 298.15 K (cal/mol K): 31.488
Atomization energy at 0 K (kcal/mol): -1559.767118341
Atomization energy at 298.15 K (kcal/mol): -1568.6833937221
Atomization enthalpy at 298.15 K (kcal/mol): -1577.5733137251
Atomization free energy at 298.15 K (kcal/mol): -1450.3320587771