Molecule SMILES: Cc1c(cc([nH]1)C#C)O
Rotational constants A, B, C (GHz): 3.68359, 1.08364, 0.84172
Dipole moment mu (Debye): 0.6338
Isotropic polarizability alpha (Bohr^3): 87.35
HOMO energy (Hartree): -0.1823
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.1829
Electronic spatial extent r2 (Bohr^2): 1314.3938
Zero-point vibrational energy (Hartree): 0.122793
Internal energy at 0 K (Hartree): -400.760112
Internal energy at 298.15 K (Hartree): -400.750792
Enthalpy at 298.15 K (Hartree): -400.749848
Free energy at 298.15 K (Hartree): -400.794125
Heat capacity at 298.15 K (cal/mol K): 34.068
Atomization energy at 0 K (kcal/mol): -1683.2031587131
Atomization energy at 298.15 K (kcal/mol): -1691.5760113
Atomization enthalpy at 298.15 K (kcal/mol): -1700.465931303
Atomization free energy at 298.15 K (kcal/mol): -1575.040059892