Molecule SMILES: CCNc1ccn(c1)C
Rotational constants A, B, C (GHz): 5.94304, 0.75584, 0.68215
Dipole moment mu (Debye): 1.4983
Isotropic polarizability alpha (Bohr^3): 89.49
HOMO energy (Hartree): -0.1647
LUMO energy (Hartree): 0.052
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1707.83
Zero-point vibrational energy (Hartree): 0.182976
Internal energy at 0 K (Hartree): -383.296576
Internal energy at 298.15 K (Hartree): -383.286652
Enthalpy at 298.15 K (Hartree): -383.285708
Free energy at 298.15 K (Hartree): -383.332517
Heat capacity at 298.15 K (cal/mol K): 35.767
Atomization energy at 0 K (kcal/mol): -2006.882968566
Atomization energy at 298.15 K (kcal/mol): -2019.319569437
Atomization enthalpy at 298.15 K (kcal/mol): -2031.174469465
Atomization free energy at 298.15 K (kcal/mol): -1866.45021942