Molecule SMILES: CC1N=CN2C(C#C)C12
Rotational constants A, B, C (GHz): 2.33952, 1.75349, 1.43604
Dipole moment mu (Debye): 1.648
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 987.6935
Zero-point vibrational energy (Hartree): 0.136006
Internal energy at 0 K (Hartree): -380.816153
Internal energy at 298.15 K (Hartree): -380.808153
Enthalpy at 298.15 K (Hartree): -380.807209
Free energy at 298.15 K (Hartree): -380.848389
Heat capacity at 298.15 K (cal/mol K): 30.865
Atomization energy at 0 K (kcal/mol): -1706.098452087
Atomization energy at 298.15 K (kcal/mol): -1716.188169298
Atomization enthalpy at 298.15 K (kcal/mol): -1725.671085306
Atomization free energy at 298.15 K (kcal/mol): -1590.08270564