Molecule SMILES: CC#Cc1cc[nH]c1O
Rotational constants A, B, C (GHz): 3.67672, 0.96575, 0.76852
Dipole moment mu (Debye): 1.0244
Isotropic polarizability alpha (Bohr^3): 85.44
HOMO energy (Hartree): -0.1795
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1446.9783
Zero-point vibrational energy (Hartree): 0.124221
Internal energy at 0 K (Hartree): -400.768745
Internal energy at 298.15 K (Hartree): -400.759683
Enthalpy at 298.15 K (Hartree): -400.758739
Free energy at 298.15 K (Hartree): -400.803796
Heat capacity at 298.15 K (cal/mol K): 32.625
Atomization energy at 0 K (kcal/mol): -1688.6204439101
Atomization energy at 298.15 K (kcal/mol): -1697.1551938191
Atomization enthalpy at 298.15 K (kcal/mol): -1706.045113822
Atomization free energy at 298.15 K (kcal/mol): -1581.108699431