Molecule SMILES: CCNc1ncncn1
Rotational constants A, B, C (GHz): 4.27731, 1.06561, 0.91928
Dipole moment mu (Debye): 2.8416
Isotropic polarizability alpha (Bohr^3): 78.31
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1279.5187
Zero-point vibrational energy (Hartree): 0.139117
Internal energy at 0 K (Hartree): -414.257069
Internal energy at 298.15 K (Hartree): -414.248915
Enthalpy at 298.15 K (Hartree): -414.247971
Free energy at 298.15 K (Hartree): -414.290856
Heat capacity at 298.15 K (cal/mol K): 29.424
Atomization energy at 0 K (kcal/mol): -1685.226247729
Atomization energy at 298.15 K (kcal/mol): -1695.218073536
Atomization enthalpy at 298.15 K (kcal/mol): -1704.700989544
Atomization free energy at 298.15 K (kcal/mol): -1569.567553903