Molecule SMILES: Cc1c(c(c[nH]1)O)C#C
Rotational constants A, B, C (GHz): 2.03442, 1.84412, 0.97318
Dipole moment mu (Debye): 2.4342
Isotropic polarizability alpha (Bohr^3): 82.36
HOMO energy (Hartree): -0.1922
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 1160.6635
Zero-point vibrational energy (Hartree): 0.123199
Internal energy at 0 K (Hartree): -400.762203
Internal energy at 298.15 K (Hartree): -400.753118
Enthalpy at 298.15 K (Hartree): -400.752174
Free energy at 298.15 K (Hartree): -400.795803
Heat capacity at 298.15 K (cal/mol K): 33.846
Atomization energy at 0 K (kcal/mol): -1684.5152800321
Atomization energy at 298.15 K (kcal/mol): -1693.0355972341
Atomization enthalpy at 298.15 K (kcal/mol): -1701.925517237
Atomization free energy at 298.15 K (kcal/mol): -1576.0930199941