Molecule SMILES: Cc1c(onc1C#C)C
Rotational constants A, B, C (GHz): 3.30816, 1.27613, 0.93153
Dipole moment mu (Debye): 3.483
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1219.3745
Zero-point vibrational energy (Hartree): 0.121984
Internal energy at 0 K (Hartree): -400.728806
Internal energy at 298.15 K (Hartree): -400.719619
Enthalpy at 298.15 K (Hartree): -400.718675
Free energy at 298.15 K (Hartree): -400.763514
Heat capacity at 298.15 K (cal/mol K): 32.455
Atomization energy at 0 K (kcal/mol): -1663.5583619591
Atomization energy at 298.15 K (kcal/mol): -1672.0146732431
Atomization enthalpy at 298.15 K (kcal/mol): -1680.904593246
Atomization free energy at 298.15 K (kcal/mol): -1555.8313818931