Molecule SMILES: CC1=CC(=NO)C2NC12
Rotational constants A, B, C (GHz): 2.921, 1.30191, 0.95729
Dipole moment mu (Debye): 2.0944
Isotropic polarizability alpha (Bohr^3): 82.44
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.187
Electronic spatial extent r2 (Bohr^2): 1215.5832
Zero-point vibrational energy (Hartree): 0.136247
Internal energy at 0 K (Hartree): -417.954003
Internal energy at 298.15 K (Hartree): -417.945858
Enthalpy at 298.15 K (Hartree): -417.944913
Free energy at 298.15 K (Hartree): -417.986555
Heat capacity at 298.15 K (cal/mol K): 31.274
Atomization energy at 0 K (kcal/mol): -1655.924714974
Atomization energy at 298.15 K (kcal/mol): -1665.922815871
Atomization enthalpy at 298.15 K (kcal/mol): -1675.40510437
Atomization free energy at 298.15 K (kcal/mol): -1539.8512376991