Molecule SMILES: CCNc1ccncn1
Rotational constants A, B, C (GHz): 5.20195, 0.9056, 0.77883
Dipole moment mu (Debye): 4.2489
Isotropic polarizability alpha (Bohr^3): 83.48
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1455.1171
Zero-point vibrational energy (Hartree): 0.150162
Internal energy at 0 K (Hartree): -398.195413
Internal energy at 298.15 K (Hartree): -398.186873
Enthalpy at 298.15 K (Hartree): -398.185928
Free energy at 298.15 K (Hartree): -398.230001
Heat capacity at 298.15 K (cal/mol K): 30.758
Atomization energy at 0 K (kcal/mol): -1795.140724169
Atomization energy at 298.15 K (kcal/mol): -1805.779511755
Atomization enthalpy at 298.15 K (kcal/mol): -1815.854796259
Atomization free energy at 298.15 K (kcal/mol): -1673.607291085