Molecule SMILES: Cc1ncc(o1)CC#C
Rotational constants A, B, C (GHz): 3.65672, 1.0248, 0.87238
Dipole moment mu (Debye): 1.2827
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 1328.963
Zero-point vibrational energy (Hartree): 0.12322
Internal energy at 0 K (Hartree): -400.75774
Internal energy at 298.15 K (Hartree): -400.749031
Enthalpy at 298.15 K (Hartree): -400.748087
Free energy at 298.15 K (Hartree): -400.791998
Heat capacity at 298.15 K (cal/mol K): 31.207
Atomization energy at 0 K (kcal/mol): -1681.7147073651
Atomization energy at 298.15 K (kcal/mol): -1690.4709679511
Atomization enthalpy at 298.15 K (kcal/mol): -1699.360887954
Atomization free energy at 298.15 K (kcal/mol): -1573.705348249