Molecule SMILES: CCNc1nccnn1
Rotational constants A, B, C (GHz): 5.10167, 0.95571, 0.81443
Dipole moment mu (Debye): 2.5162
Isotropic polarizability alpha (Bohr^3): 80.84
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): -0.0558
HOMO-LUMO gap (Hartree): 0.1659
Electronic spatial extent r2 (Bohr^2): 1394.8764
Zero-point vibrational energy (Hartree): 0.13738
Internal energy at 0 K (Hartree): -414.209994
Internal energy at 298.15 K (Hartree): -414.201542
Enthalpy at 298.15 K (Hartree): -414.200598
Free energy at 298.15 K (Hartree): -414.244492
Heat capacity at 298.15 K (cal/mol K): 30.214
Atomization energy at 0 K (kcal/mol): -1655.686261554
Atomization energy at 298.15 K (kcal/mol): -1665.4910896791
Atomization enthalpy at 298.15 K (kcal/mol): -1674.974005687
Atomization free energy at 298.15 K (kcal/mol): -1540.473726627