Molecule SMILES: C#Cc1cc(c[nH]1)O
Rotational constants A, B, C (GHz): 6.93409, 1.27722, 1.07856
Dipole moment mu (Debye): 0.6778
Isotropic polarizability alpha (Bohr^3): 72.9
HOMO energy (Hartree): -0.1906
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.189
Electronic spatial extent r2 (Bohr^2): 1012.0655
Zero-point vibrational energy (Hartree): 0.095463
Internal energy at 0 K (Hartree): -361.463401
Internal energy at 298.15 K (Hartree): -361.45601
Enthalpy at 298.15 K (Hartree): -361.455066
Free energy at 298.15 K (Hartree): -361.494659
Heat capacity at 298.15 K (cal/mol K): 28.009
Atomization energy at 0 K (kcal/mol): -1401.205006676
Atomization energy at 298.15 K (kcal/mol): -1408.122038383
Atomization enthalpy at 298.15 K (kcal/mol): -1415.23359788
Atomization free energy at 298.15 K (kcal/mol): -1313.811200737