Molecule SMILES: c1cc([nH]c1)C#CCO
Rotational constants A, B, C (GHz): 6.69717, 0.63916, 0.60749
Dipole moment mu (Debye): 2.0677
Isotropic polarizability alpha (Bohr^3): 90.29
HOMO energy (Hartree): -0.198
LUMO energy (Hartree): -0.0039
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 1789.4825
Zero-point vibrational energy (Hartree): 0.125107
Internal energy at 0 K (Hartree): -400.751525
Internal energy at 298.15 K (Hartree): -400.742798
Enthalpy at 298.15 K (Hartree): -400.741854
Free energy at 298.15 K (Hartree): -400.786272
Heat capacity at 298.15 K (cal/mol K): 31.225
Atomization energy at 0 K (kcal/mol): -1677.8147389301
Atomization energy at 298.15 K (kcal/mol): -1686.559704354
Atomization enthalpy at 298.15 K (kcal/mol): -1695.449624357
Atomization free energy at 298.15 K (kcal/mol): -1570.112231715