Molecule SMILES: CCn1ccnc1C#C
Rotational constants A, B, C (GHz): 1.98259, 1.8538, 1.03217
Dipole moment mu (Debye): 3.9957
Isotropic polarizability alpha (Bohr^3): 84.84
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): -0.013
HOMO-LUMO gap (Hartree): 0.2023
Electronic spatial extent r2 (Bohr^2): 1153.3406
Zero-point vibrational energy (Hartree): 0.136313
Internal energy at 0 K (Hartree): -380.882194
Internal energy at 298.15 K (Hartree): -380.873591
Enthalpy at 298.15 K (Hartree): -380.872647
Free energy at 298.15 K (Hartree): -380.916036
Heat capacity at 298.15 K (cal/mol K): 31.729
Atomization energy at 0 K (kcal/mol): -1747.539773956
Atomization energy at 298.15 K (kcal/mol): -1757.25110324
Atomization enthalpy at 298.15 K (kcal/mol): -1766.734019248
Atomization free energy at 298.15 K (kcal/mol): -1632.531806963