Molecule SMILES: CC1=CCN2C(C#C)C12
Rotational constants A, B, C (GHz): 2.32632, 1.58857, 1.35685
Dipole moment mu (Debye): 1.5654
Isotropic polarizability alpha (Bohr^3): 83.32
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1057.4418
Zero-point vibrational energy (Hartree): 0.146973
Internal energy at 0 K (Hartree): -364.762853
Internal energy at 298.15 K (Hartree): -364.754538
Enthalpy at 298.15 K (Hartree): -364.753594
Free energy at 298.15 K (Hartree): -364.79548
Heat capacity at 298.15 K (cal/mol K): 32.176
Atomization energy at 0 K (kcal/mol): -1821.256393731
Atomization energy at 298.15 K (kcal/mol): -1832.0376258601
Atomization enthalpy at 298.15 K (kcal/mol): -1842.113537873
Atomization free energy at 298.15 K (kcal/mol): -1699.108629336