Molecule SMILES: Cc1c(c(c[nH]1)C#C)O
Rotational constants A, B, C (GHz): 3.36578, 1.27147, 0.9282
Dipole moment mu (Debye): 2.1213
Isotropic polarizability alpha (Bohr^3): 83.47
HOMO energy (Hartree): -0.1908
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 1214.0264
Zero-point vibrational energy (Hartree): 0.123192
Internal energy at 0 K (Hartree): -400.761391
Internal energy at 298.15 K (Hartree): -400.752287
Enthalpy at 298.15 K (Hartree): -400.751343
Free energy at 298.15 K (Hartree): -400.794945
Heat capacity at 298.15 K (cal/mol K): 33.841
Atomization energy at 0 K (kcal/mol): -1684.0057427241
Atomization energy at 298.15 K (kcal/mol): -1692.5141372551
Atomization enthalpy at 298.15 K (kcal/mol): -1701.404057258
Atomization free energy at 298.15 K (kcal/mol): -1575.554617272