Molecule SMILES: Cc1c(c([nH]n1)O)C#C
Rotational constants A, B, C (GHz): 2.03693, 1.87142, 0.98126
Dipole moment mu (Debye): 1.8574
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1138.0109
Zero-point vibrational energy (Hartree): 0.112037
Internal energy at 0 K (Hartree): -416.809471
Internal energy at 298.15 K (Hartree): -416.800736
Enthalpy at 298.15 K (Hartree): -416.799791
Free energy at 298.15 K (Hartree): -416.84273
Heat capacity at 298.15 K (cal/mol K): 32.284
Atomization energy at 0 K (kcal/mol): -1565.5722041
Atomization energy at 298.15 K (kcal/mol): -1573.422969199
Atomization enthalpy at 298.15 K (kcal/mol): -1581.719265688
Atomization free energy at 298.15 K (kcal/mol): -1463.31333746