Molecule SMILES: Cc1c(c[nH]c1C#C)O
Rotational constants A, B, C (GHz): 3.24775, 1.27139, 0.91894
Dipole moment mu (Debye): 0.6368
Isotropic polarizability alpha (Bohr^3): 84.42
HOMO energy (Hartree): -0.1883
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.1901
Electronic spatial extent r2 (Bohr^2): 1209.6763
Zero-point vibrational energy (Hartree): 0.122845
Internal energy at 0 K (Hartree): -400.758413
Internal energy at 298.15 K (Hartree): -400.749151
Enthalpy at 298.15 K (Hartree): -400.748207
Free energy at 298.15 K (Hartree): -400.792111
Heat capacity at 298.15 K (cal/mol K): 34.125
Atomization energy at 0 K (kcal/mol): -1682.1370209221
Atomization energy at 298.15 K (kcal/mol): -1690.546269031
Atomization enthalpy at 298.15 K (kcal/mol): -1699.436189034
Atomization free energy at 298.15 K (kcal/mol): -1573.776256766