Molecule SMILES: C1CC1c2nc(no2)N
Rotational constants A, B, C (GHz): 5.68782, 0.99615, 0.90884
Dipole moment mu (Debye): 1.8618
Isotropic polarizability alpha (Bohr^3): 72.97
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1273.4874
Zero-point vibrational energy (Hartree): 0.126106
Internal energy at 0 K (Hartree): -434.067392
Internal energy at 298.15 K (Hartree): -434.059612
Enthalpy at 298.15 K (Hartree): -434.058668
Free energy at 298.15 K (Hartree): -434.100099
Heat capacity at 298.15 K (cal/mol K): 29.358
Atomization energy at 0 K (kcal/mol): -1578.473161631
Atomization energy at 298.15 K (kcal/mol): -1587.81112306
Atomization enthalpy at 298.15 K (kcal/mol): -1596.701043063
Atomization free energy at 298.15 K (kcal/mol): -1468.874322218