Molecule SMILES: OC12CN3C(C13)C2C#C
Rotational constants A, B, C (GHz): 2.69334, 1.64281, 1.33705
Dipole moment mu (Debye): 1.6756
Isotropic polarizability alpha (Bohr^3): 73.64
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 981.7347
Zero-point vibrational energy (Hartree): 0.123213
Internal energy at 0 K (Hartree): -400.638436
Internal energy at 298.15 K (Hartree): -400.630732
Enthalpy at 298.15 K (Hartree): -400.629788
Free energy at 298.15 K (Hartree): -400.670366
Heat capacity at 298.15 K (cal/mol K): 30.364
Atomization energy at 0 K (kcal/mol): -1606.850373629
Atomization energy at 298.15 K (kcal/mol): -1616.2372807601
Atomization enthalpy at 298.15 K (kcal/mol): -1625.127200763
Atomization free energy at 298.15 K (kcal/mol): -1497.380173561