Molecule SMILES: Cc1c2c(c[nH]1)nno2
Rotational constants A, B, C (GHz): 3.43266, 1.6387, 1.11694
Dipole moment mu (Debye): 5.7317
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): -0.0444
HOMO-LUMO gap (Hartree): 0.1669
Electronic spatial extent r2 (Bohr^2): 1008.0015
Zero-point vibrational energy (Hartree): 0.102079
Internal energy at 0 K (Hartree): -432.853398
Internal energy at 298.15 K (Hartree): -432.846149
Enthalpy at 298.15 K (Hartree): -432.845205
Free energy at 298.15 K (Hartree): -432.885205
Heat capacity at 298.15 K (cal/mol K): 27.279
Atomization energy at 0 K (kcal/mol): -1444.532620599
Atomization energy at 298.15 K (kcal/mol): -1452.426683819
Atomization enthalpy at 298.15 K (kcal/mol): -1460.1306118121
Atomization free energy at 298.15 K (kcal/mol): -1347.739984858