Molecule SMILES: CCNc1c(con1)C
Rotational constants A, B, C (GHz): 3.08197, 1.04721, 0.79461
Dipole moment mu (Debye): 3.49
Isotropic polarizability alpha (Bohr^3): 79.43
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1452.4186
Zero-point vibrational energy (Hartree): 0.159108
Internal energy at 0 K (Hartree): -419.209664
Internal energy at 298.15 K (Hartree): -419.200323
Enthalpy at 298.15 K (Hartree): -419.199379
Free energy at 298.15 K (Hartree): -419.244302
Heat capacity at 298.15 K (cal/mol K): 33.73
Atomization energy at 0 K (kcal/mol): -1816.011673509
Atomization energy at 298.15 K (kcal/mol): -1827.03637913
Atomization enthalpy at 298.15 K (kcal/mol): -1837.705287148
Atomization free energy at 298.15 K (kcal/mol): -1687.876218236