Molecule SMILES: c1c2c([nH]n1)nno2
Rotational constants A, B, C (GHz): 5.73061, 2.27085, 1.62637
Dipole moment mu (Debye): 2.412
Isotropic polarizability alpha (Bohr^3): 54.41
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): -0.0688
HOMO-LUMO gap (Hartree): 0.1976
Electronic spatial extent r2 (Bohr^2): 678.8484
Zero-point vibrational energy (Hartree): 0.06324
Internal energy at 0 K (Hartree): -409.59246
Internal energy at 298.15 K (Hartree): -409.587259
Enthalpy at 298.15 K (Hartree): -409.586315
Free energy at 298.15 K (Hartree): -409.62163
Heat capacity at 298.15 K (cal/mol K): 19.775
Atomization energy at 0 K (kcal/mol): -1036.378176675
Atomization energy at 298.15 K (kcal/mol): -1042.001912333
Atomization enthalpy at 298.15 K (kcal/mol): -1047.334483815
Atomization free energy at 298.15 K (kcal/mol): -966.806253845