Molecule SMILES: Cc1cc(oc1)C#C
Rotational constants A, B, C (GHz): 7.00799, 1.27396, 1.08524
Dipole moment mu (Debye): 1.3227
Isotropic polarizability alpha (Bohr^3): 76.71
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.1954
Electronic spatial extent r2 (Bohr^2): 1049.662
Zero-point vibrational energy (Hartree): 0.106426
Internal energy at 0 K (Hartree): -345.408168
Internal energy at 298.15 K (Hartree): -345.400716
Enthalpy at 298.15 K (Hartree): -345.399772
Free energy at 298.15 K (Hartree): -345.439814
Heat capacity at 298.15 K (cal/mol K): 27.52
Atomization energy at 0 K (kcal/mol): -1515.149973423
Atomization energy at 298.15 K (kcal/mol): -1522.917907334
Atomization enthalpy at 298.15 K (kcal/mol): -1530.622462836
Atomization free energy at 298.15 K (kcal/mol): -1421.622267009