Molecule SMILES: CCNc1cccn1C
Rotational constants A, B, C (GHz): 3.22535, 1.06661, 0.85147
Dipole moment mu (Debye): 1.5987
Isotropic polarizability alpha (Bohr^3): 87.36
HOMO energy (Hartree): -0.1852
LUMO energy (Hartree): 0.0513
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 1418.1303
Zero-point vibrational energy (Hartree): 0.183468
Internal energy at 0 K (Hartree): -383.299583
Internal energy at 298.15 K (Hartree): -383.28996
Enthalpy at 298.15 K (Hartree): -383.289015
Free energy at 298.15 K (Hartree): -383.334781
Heat capacity at 298.15 K (cal/mol K): 35.183
Atomization energy at 0 K (kcal/mol): -2008.769888129
Atomization energy at 298.15 K (kcal/mol): -2021.3953692091
Atomization enthalpy at 298.15 K (kcal/mol): -2033.249641728
Atomization free energy at 298.15 K (kcal/mol): -1867.8708997961