Molecule SMILES: CCn1cncc1C#C
Rotational constants A, B, C (GHz): 2.08237, 1.76063, 1.02664
Dipole moment mu (Debye): 3.6089
Isotropic polarizability alpha (Bohr^3): 84.38
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1154.0141
Zero-point vibrational energy (Hartree): 0.136532
Internal energy at 0 K (Hartree): -380.884769
Internal energy at 298.15 K (Hartree): -380.876187
Enthalpy at 298.15 K (Hartree): -380.875242
Free energy at 298.15 K (Hartree): -380.91833
Heat capacity at 298.15 K (cal/mol K): 31.698
Atomization energy at 0 K (kcal/mol): -1749.155609631
Atomization energy at 298.15 K (kcal/mol): -1758.880116604
Atomization enthalpy at 298.15 K (kcal/mol): -1768.362405103
Atomization free energy at 298.15 K (kcal/mol): -1633.971312609