Molecule SMILES: C#CCc1ccc([nH]1)O
Rotational constants A, B, C (GHz): 3.41518, 1.06508, 0.84117
Dipole moment mu (Debye): 0.752
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.1802
LUMO energy (Hartree): 0.0473
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1317.3125
Zero-point vibrational energy (Hartree): 0.12368
Internal energy at 0 K (Hartree): -400.747792
Internal energy at 298.15 K (Hartree): -400.739046
Enthalpy at 298.15 K (Hartree): -400.738102
Free energy at 298.15 K (Hartree): -400.781668
Heat capacity at 298.15 K (cal/mol K): 32.722
Atomization energy at 0 K (kcal/mol): -1675.4722478331
Atomization energy at 298.15 K (kcal/mol): -1684.2052905861
Atomization enthalpy at 298.15 K (kcal/mol): -1693.095210589
Atomization free energy at 298.15 K (kcal/mol): -1567.2231802791