Molecule SMILES: Cc1conc1CC#C
Rotational constants A, B, C (GHz): 2.92529, 1.25718, 0.97824
Dipole moment mu (Debye): 2.9774
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1195.0471
Zero-point vibrational energy (Hartree): 0.122932
Internal energy at 0 K (Hartree): -400.716488
Internal energy at 298.15 K (Hartree): -400.707834
Enthalpy at 298.15 K (Hartree): -400.70689
Free energy at 298.15 K (Hartree): -400.750352
Heat capacity at 298.15 K (cal/mol K): 31.381
Atomization energy at 0 K (kcal/mol): -1655.8287060971
Atomization energy at 298.15 K (kcal/mol): -1664.619479678
Atomization enthalpy at 298.15 K (kcal/mol): -1673.509399681
Atomization free energy at 298.15 K (kcal/mol): -1547.5721084351