Molecule SMILES: C#Cc1c(cc[nH]1)O
Rotational constants A, B, C (GHz): 3.62433, 1.95162, 1.26854
Dipole moment mu (Debye): 2.0927
Isotropic polarizability alpha (Bohr^3): 71.97
HOMO energy (Hartree): -0.1912
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.1948
Electronic spatial extent r2 (Bohr^2): 885.1746
Zero-point vibrational energy (Hartree): 0.095669
Internal energy at 0 K (Hartree): -361.467209
Internal energy at 298.15 K (Hartree): -361.459902
Enthalpy at 298.15 K (Hartree): -361.458957
Free energy at 298.15 K (Hartree): -361.498403
Heat capacity at 298.15 K (cal/mol K): 27.819
Atomization energy at 0 K (kcal/mol): -1403.594560948
Atomization energy at 298.15 K (kcal/mol): -1410.564303411
Atomization enthalpy at 298.15 K (kcal/mol): -1417.675235399
Atomization free energy at 298.15 K (kcal/mol): -1316.160594433