Molecule SMILES: CCNc1cnn[nH]1
Rotational constants A, B, C (GHz): 7.4995, 1.09125, 0.96564
Dipole moment mu (Debye): 5.829
Isotropic polarizability alpha (Bohr^3): 67.87
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1177.4428
Zero-point vibrational energy (Hartree): 0.132202
Internal energy at 0 K (Hartree): -376.094539
Internal energy at 298.15 K (Hartree): -376.08677
Enthalpy at 298.15 K (Hartree): -376.085826
Free energy at 298.15 K (Hartree): -376.127176
Heat capacity at 298.15 K (cal/mol K): 27.928
Atomization energy at 0 K (kcal/mol): -1487.085260907
Atomization energy at 298.15 K (kcal/mol): -1496.429497426
Atomization enthalpy at 298.15 K (kcal/mol): -1505.320044938
Atomization free energy at 298.15 K (kcal/mol): -1379.832050136