Molecule SMILES: C#Cc1ccc([nH]1)O
Rotational constants A, B, C (GHz): 6.19237, 1.34454, 1.10468
Dipole moment mu (Debye): 1.9204
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.1839
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.1932
Electronic spatial extent r2 (Bohr^2): 993.8452
Zero-point vibrational energy (Hartree): 0.095486
Internal energy at 0 K (Hartree): -361.468157
Internal energy at 298.15 K (Hartree): -361.460805
Enthalpy at 298.15 K (Hartree): -361.45986
Free energy at 298.15 K (Hartree): -361.499376
Heat capacity at 298.15 K (cal/mol K): 27.915
Atomization energy at 0 K (kcal/mol): -1404.1894394801
Atomization energy at 298.15 K (kcal/mol): -1411.1309440381
Atomization enthalpy at 298.15 K (kcal/mol): -1418.241876026
Atomization free energy at 298.15 K (kcal/mol): -1316.7711606901