Molecule SMILES: CC#Cc1c[nH]cc1O
Rotational constants A, B, C (GHz): 3.63445, 0.97281, 0.7711
Dipole moment mu (Debye): 1.7934
Isotropic polarizability alpha (Bohr^3): 85.71
HOMO energy (Hartree): -0.1938
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1440.6227
Zero-point vibrational energy (Hartree): 0.124255
Internal energy at 0 K (Hartree): -400.764815
Internal energy at 298.15 K (Hartree): -400.755753
Enthalpy at 298.15 K (Hartree): -400.754809
Free energy at 298.15 K (Hartree): -400.799782
Heat capacity at 298.15 K (cal/mol K): 32.727
Atomization energy at 0 K (kcal/mol): -1686.15433354
Atomization energy at 298.15 K (kcal/mol): -1694.6890834491
Atomization enthalpy at 298.15 K (kcal/mol): -1703.579003452
Atomization free energy at 298.15 K (kcal/mol): -1578.5898783051