Molecule SMILES: CCNc1cnncn1
Rotational constants A, B, C (GHz): 5.25038, 0.91382, 0.786
Dipole moment mu (Debye): 5.6594
Isotropic polarizability alpha (Bohr^3): 80.11
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): -0.0462
HOMO-LUMO gap (Hartree): 0.178
Electronic spatial extent r2 (Bohr^2): 1426.8385
Zero-point vibrational energy (Hartree): 0.137644
Internal energy at 0 K (Hartree): -414.208761
Internal energy at 298.15 K (Hartree): -414.200334
Enthalpy at 298.15 K (Hartree): -414.19939
Free energy at 298.15 K (Hartree): -414.242977
Heat capacity at 298.15 K (cal/mol K): 30.1
Atomization energy at 0 K (kcal/mol): -1654.912542957
Atomization energy at 298.15 K (kcal/mol): -1664.733058807
Atomization enthalpy at 298.15 K (kcal/mol): -1674.215974815
Atomization free energy at 298.15 K (kcal/mol): -1539.523050492