Molecule SMILES: c1cncc2c1cno2
Rotational constants A, B, C (GHz): 4.16108, 1.66091, 1.18708
Dipole moment mu (Debye): 2.5081
Isotropic polarizability alpha (Bohr^3): 71.88
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0646
HOMO-LUMO gap (Hartree): 0.1964
Electronic spatial extent r2 (Bohr^2): 933.1928
Zero-point vibrational energy (Hartree): 0.093384
Internal energy at 0 K (Hartree): -415.646416
Internal energy at 298.15 K (Hartree): -415.640713
Enthalpy at 298.15 K (Hartree): -415.639769
Free energy at 298.15 K (Hartree): -415.676463
Heat capacity at 298.15 K (cal/mol K): 22.748
Atomization energy at 0 K (kcal/mol): -1463.596344019
Atomization energy at 298.15 K (kcal/mol): -1471.572610918
Atomization enthalpy at 298.15 K (kcal/mol): -1478.683542906
Atomization free energy at 298.15 K (kcal/mol): -1372.6928802431