Molecule SMILES: CN1C=NC2CC2N=C1
Rotational constants A, B, C (GHz): 3.25298, 1.49977, 1.10838
Dipole moment mu (Debye): 2.4947
Isotropic polarizability alpha (Bohr^3): 81.56
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 1103.2981
Zero-point vibrational energy (Hartree): 0.149926
Internal energy at 0 K (Hartree): -398.117385
Internal energy at 298.15 K (Hartree): -398.109388
Enthalpy at 298.15 K (Hartree): -398.108444
Free energy at 298.15 K (Hartree): -398.151072
Heat capacity at 298.15 K (cal/mol K): 29.983
Atomization energy at 0 K (kcal/mol): -1746.177451917
Atomization energy at 298.15 K (kcal/mol): -1757.1569768901
Atomization enthalpy at 298.15 K (kcal/mol): -1767.232888903
Atomization free energy at 298.15 K (kcal/mol): -1624.078633224