Molecule SMILES: C1CNc2c1c(no2)N
Rotational constants A, B, C (GHz): 3.29457, 1.53292, 1.06574
Dipole moment mu (Debye): 4.1929
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.1973
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1076.2422
Zero-point vibrational energy (Hartree): 0.127898
Internal energy at 0 K (Hartree): -434.053836
Internal energy at 298.15 K (Hartree): -434.046503
Enthalpy at 298.15 K (Hartree): -434.045559
Free energy at 298.15 K (Hartree): -434.085463
Heat capacity at 298.15 K (cal/mol K): 28.599
Atomization energy at 0 K (kcal/mol): -1569.966649627
Atomization energy at 298.15 K (kcal/mol): -1579.585107579
Atomization enthalpy at 298.15 K (kcal/mol): -1588.475027582
Atomization free energy at 298.15 K (kcal/mol): -1459.690100494