Molecule SMILES: CC1CC2=NNC=C2N1
Rotational constants A, B, C (GHz): 3.78056, 1.35139, 1.13955
Dipole moment mu (Debye): 2.1126
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.1857
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1095.995
Zero-point vibrational energy (Hartree): 0.151399
Internal energy at 0 K (Hartree): -398.145475
Internal energy at 298.15 K (Hartree): -398.13793
Enthalpy at 298.15 K (Hartree): -398.136986
Free energy at 298.15 K (Hartree): -398.177355
Heat capacity at 298.15 K (cal/mol K): 29.899
Atomization energy at 0 K (kcal/mol): -1763.804179727
Atomization energy at 298.15 K (kcal/mol): -1775.067338768
Atomization enthalpy at 298.15 K (kcal/mol): -1785.143250781
Atomization free energy at 298.15 K (kcal/mol): -1640.571452271