Molecule SMILES: c1cncc2c1nco2
Rotational constants A, B, C (GHz): 4.12624, 1.71297, 1.21046
Dipole moment mu (Debye): 1.4966
Isotropic polarizability alpha (Bohr^3): 71.2
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): -0.0465
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 919.5344
Zero-point vibrational energy (Hartree): 0.094148
Internal energy at 0 K (Hartree): -415.688132
Internal energy at 298.15 K (Hartree): -415.682519
Enthalpy at 298.15 K (Hartree): -415.681575
Free energy at 298.15 K (Hartree): -415.71809
Heat capacity at 298.15 K (cal/mol K): 22.377
Atomization energy at 0 K (kcal/mol): -1489.773509463
Atomization energy at 298.15 K (kcal/mol): -1497.8062521721
Atomization enthalpy at 298.15 K (kcal/mol): -1504.91718416
Atomization free energy at 298.15 K (kcal/mol): -1398.814197386