Molecule SMILES: CCNc1cncnn1
Rotational constants A, B, C (GHz): 5.16285, 0.92341, 0.79161
Dipole moment mu (Debye): 4.396
Isotropic polarizability alpha (Bohr^3): 80.57
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): -0.0578
HOMO-LUMO gap (Hartree): 0.1672
Electronic spatial extent r2 (Bohr^2): 1421.0072
Zero-point vibrational energy (Hartree): 0.137297
Internal energy at 0 K (Hartree): -414.201931
Internal energy at 298.15 K (Hartree): -414.193485
Enthalpy at 298.15 K (Hartree): -414.192541
Free energy at 298.15 K (Hartree): -414.236055
Heat capacity at 298.15 K (cal/mol K): 30.23
Atomization energy at 0 K (kcal/mol): -1650.626656487
Atomization energy at 298.15 K (kcal/mol): -1660.435249666
Atomization enthalpy at 298.15 K (kcal/mol): -1669.918165674
Atomization free energy at 298.15 K (kcal/mol): -1535.179433194