Molecule SMILES: Cc1c(cc([nH]1)O)C#C
Rotational constants A, B, C (GHz): 3.03087, 1.22478, 0.87706
Dipole moment mu (Debye): 2.04
Isotropic polarizability alpha (Bohr^3): 82.67
HOMO energy (Hartree): -0.1818
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 1262.7769
Zero-point vibrational energy (Hartree): 0.123006
Internal energy at 0 K (Hartree): -400.762715
Internal energy at 298.15 K (Hartree): -400.753608
Enthalpy at 298.15 K (Hartree): -400.752664
Free energy at 298.15 K (Hartree): -400.796132
Heat capacity at 298.15 K (cal/mol K): 33.996
Atomization energy at 0 K (kcal/mol): -1684.8365646401
Atomization energy at 298.15 K (kcal/mol): -1693.343076644
Atomization enthalpy at 298.15 K (kcal/mol): -1702.232996647
Atomization free energy at 298.15 K (kcal/mol): -1576.2994704551