Molecule SMILES: Cc1c(c(on1)C)C#C
Rotational constants A, B, C (GHz): 1.97774, 1.87337, 0.9737
Dipole moment mu (Debye): 2.4475
Isotropic polarizability alpha (Bohr^3): 80.7
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1175.649
Zero-point vibrational energy (Hartree): 0.122022
Internal energy at 0 K (Hartree): -400.736812
Internal energy at 298.15 K (Hartree): -400.727726
Enthalpy at 298.15 K (Hartree): -400.726782
Free energy at 298.15 K (Hartree): -400.770797
Heat capacity at 298.15 K (cal/mol K): 32.623
Atomization energy at 0 K (kcal/mol): -1668.582199013
Atomization energy at 298.15 K (kcal/mol): -1677.101888706
Atomization enthalpy at 298.15 K (kcal/mol): -1685.991808709
Atomization free energy at 298.15 K (kcal/mol): -1560.40152994