Molecule SMILES: CCn1cc(nc1)C#C
Rotational constants A, B, C (GHz): 4.64623, 0.92295, 0.81638
Dipole moment mu (Debye): 4.6918
Isotropic polarizability alpha (Bohr^3): 85.96
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1411.3563
Zero-point vibrational energy (Hartree): 0.136204
Internal energy at 0 K (Hartree): -380.881902
Internal energy at 298.15 K (Hartree): -380.873236
Enthalpy at 298.15 K (Hartree): -380.872292
Free energy at 298.15 K (Hartree): -380.915865
Heat capacity at 298.15 K (cal/mol K): 31.882
Atomization energy at 0 K (kcal/mol): -1747.356541328
Atomization energy at 298.15 K (kcal/mol): -1757.028337545
Atomization enthalpy at 298.15 K (kcal/mol): -1766.511253553
Atomization free energy at 298.15 K (kcal/mol): -1632.424502924