Molecule SMILES: CC1C2NC=NC12C#C
Rotational constants A, B, C (GHz): 2.71247, 1.51847, 1.25456
Dipole moment mu (Debye): 3.2931
Isotropic polarizability alpha (Bohr^3): 80.05
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 1054.7895
Zero-point vibrational energy (Hartree): 0.135553
Internal energy at 0 K (Hartree): -380.83163
Internal energy at 298.15 K (Hartree): -380.823219
Enthalpy at 298.15 K (Hartree): -380.822275
Free energy at 298.15 K (Hartree): -380.864301
Heat capacity at 298.15 K (cal/mol K): 32.295
Atomization energy at 0 K (kcal/mol): -1715.81040888
Atomization energy at 298.15 K (kcal/mol): -1725.642219892
Atomization enthalpy at 298.15 K (kcal/mol): -1735.1251359
Atomization free energy at 298.15 K (kcal/mol): -1600.067628848