Molecule SMILES: Cc1c[nH]c2c1cno2
Rotational constants A, B, C (GHz): 3.39287, 1.5933, 1.0915
Dipole moment mu (Debye): 3.687
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.2121
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1043.4967
Zero-point vibrational energy (Hartree): 0.11471
Internal energy at 0 K (Hartree): -416.815145
Internal energy at 298.15 K (Hartree): -416.807912
Enthalpy at 298.15 K (Hartree): -416.806968
Free energy at 298.15 K (Hartree): -416.846674
Heat capacity at 298.15 K (cal/mol K): 27.75
Atomization energy at 0 K (kcal/mol): -1569.132690166
Atomization energy at 298.15 K (kcal/mol): -1577.9259737831
Atomization enthalpy at 298.15 K (kcal/mol): -1586.222897781
Atomization free energy at 298.15 K (kcal/mol): -1465.7882329561