Molecule SMILES: Cc1c(c[nH]c1O)C#C
Rotational constants A, B, C (GHz): 3.25944, 1.26614, 0.9171
Dipole moment mu (Debye): 1.9186
Isotropic polarizability alpha (Bohr^3): 81.42
HOMO energy (Hartree): -0.1858
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 1211.1579
Zero-point vibrational energy (Hartree): 0.122702
Internal energy at 0 K (Hartree): -400.759747
Internal energy at 298.15 K (Hartree): -400.750388
Enthalpy at 298.15 K (Hartree): -400.749444
Free energy at 298.15 K (Hartree): -400.794042
Heat capacity at 298.15 K (cal/mol K): 34.169
Atomization energy at 0 K (kcal/mol): -1682.974117928
Atomization energy at 298.15 K (kcal/mol): -1691.322497664
Atomization enthalpy at 298.15 K (kcal/mol): -1700.212417667
Atomization free energy at 298.15 K (kcal/mol): -1574.987976645