Molecule SMILES: CC1N=CN2C=NCC12
Rotational constants A, B, C (GHz): 2.85311, 1.76139, 1.27947
Dipole moment mu (Debye): 0.8637
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 999.6961
Zero-point vibrational energy (Hartree): 0.151324
Internal energy at 0 K (Hartree): -398.151247
Internal energy at 298.15 K (Hartree): -398.143919
Enthalpy at 298.15 K (Hartree): -398.142974
Free energy at 298.15 K (Hartree): -398.183313
Heat capacity at 298.15 K (cal/mol K): 28.305
Atomization energy at 0 K (kcal/mol): -1767.426161675
Atomization energy at 298.15 K (kcal/mol): -1778.825490169
Atomization enthalpy at 298.15 K (kcal/mol): -1788.900774673
Atomization free energy at 298.15 K (kcal/mol): -1644.310150893