Molecule SMILES: Cc1cnccc1C#C
Rotational constants A, B, C (GHz): 2.96257, 1.48857, 0.99683
Dipole moment mu (Debye): 2.1853
Isotropic polarizability alpha (Bohr^3): 87.87
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0493
HOMO-LUMO gap (Hartree): 0.2027
Electronic spatial extent r2 (Bohr^2): 1138.0253
Zero-point vibrational energy (Hartree): 0.124928
Internal energy at 0 K (Hartree): -363.648626
Internal energy at 298.15 K (Hartree): -363.640563
Enthalpy at 298.15 K (Hartree): -363.639619
Free energy at 298.15 K (Hartree): -363.681289
Heat capacity at 298.15 K (cal/mol K): 30.293
Atomization energy at 0 K (kcal/mol): -1749.920543102
Atomization energy at 298.15 K (kcal/mol): -1759.082802011
Atomization enthalpy at 298.15 K (kcal/mol): -1767.972722014
Atomization free energy at 298.15 K (kcal/mol): -1641.166330803