Molecule SMILES: CC1N=C2CCN2C1=N
Rotational constants A, B, C (GHz): 2.93646, 1.57116, 1.10583
Dipole moment mu (Debye): 1.5633
Isotropic polarizability alpha (Bohr^3): 80.25
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1108.288
Zero-point vibrational energy (Hartree): 0.149453
Internal energy at 0 K (Hartree): -398.131179
Internal energy at 298.15 K (Hartree): -398.123132
Enthalpy at 298.15 K (Hartree): -398.122188
Free energy at 298.15 K (Hartree): -398.164013
Heat capacity at 298.15 K (cal/mol K): 30.272
Atomization energy at 0 K (kcal/mol): -1754.833311063
Atomization energy at 298.15 K (kcal/mol): -1765.7814605861
Atomization enthalpy at 298.15 K (kcal/mol): -1775.857372599
Atomization free energy at 298.15 K (kcal/mol): -1632.1992271931