Molecule SMILES: C#Cc1cccc(c1)O
Rotational constants A, B, C (GHz): 3.4167, 1.20206, 0.88922
Dipole moment mu (Debye): 0.8274
Isotropic polarizability alpha (Bohr^3): 86.52
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.1936
Electronic spatial extent r2 (Bohr^2): 1227.4571
Zero-point vibrational energy (Hartree): 0.113364
Internal energy at 0 K (Hartree): -383.530312
Internal energy at 298.15 K (Hartree): -383.522691
Enthalpy at 298.15 K (Hartree): -383.521747
Free energy at 298.15 K (Hartree): -383.562198
Heat capacity at 298.15 K (cal/mol K): 30.05
Atomization energy at 0 K (kcal/mol): -1687.948381771
Atomization energy at 298.15 K (kcal/mol): -1696.499446914
Atomization enthalpy at 298.15 K (kcal/mol): -1704.796370912
Atomization free energy at 298.15 K (kcal/mol): -1585.444159112