Molecule SMILES: CCNc1c(cn[nH]1)C
Rotational constants A, B, C (GHz): 2.59723, 1.22172, 0.95199
Dipole moment mu (Debye): 3.6384
Isotropic polarizability alpha (Bohr^3): 82.63
HOMO energy (Hartree): -0.1877
LUMO energy (Hartree): 0.0454
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 1316.0524
Zero-point vibrational energy (Hartree): 0.172003
Internal energy at 0 K (Hartree): -399.350301
Internal energy at 298.15 K (Hartree): -399.340623
Enthalpy at 298.15 K (Hartree): -399.339679
Free energy at 298.15 K (Hartree): -399.386196
Heat capacity at 298.15 K (cal/mol K): 34.837
Atomization energy at 0 K (kcal/mol): -1891.991718247
Atomization energy at 298.15 K (kcal/mol): -1903.6935060791
Atomization enthalpy at 298.15 K (kcal/mol): -1914.955410102
Atomization free energy at 298.15 K (kcal/mol): -1757.907477654