Molecule SMILES: Cc1cc([nH]c1O)C#C
Rotational constants A, B, C (GHz): 3.68647, 1.08457, 0.84242
Dipole moment mu (Debye): 1.913
Isotropic polarizability alpha (Bohr^3): 86.63
HOMO energy (Hartree): -0.1796
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.1897
Electronic spatial extent r2 (Bohr^2): 1317.0297
Zero-point vibrational energy (Hartree): 0.122794
Internal energy at 0 K (Hartree): -400.761278
Internal energy at 298.15 K (Hartree): -400.751992
Enthalpy at 298.15 K (Hartree): -400.751048
Free energy at 298.15 K (Hartree): -400.79541
Heat capacity at 298.15 K (cal/mol K): 34.001
Atomization energy at 0 K (kcal/mol): -1683.934834207
Atomization energy at 298.15 K (kcal/mol): -1692.3290221
Atomization enthalpy at 298.15 K (kcal/mol): -1701.2189421031
Atomization free energy at 298.15 K (kcal/mol): -1575.846408957