Molecule SMILES: C#Cc1ccccc1O
Rotational constants A, B, C (GHz): 3.08149, 1.49695, 1.00751
Dipole moment mu (Debye): 0.7816
Isotropic polarizability alpha (Bohr^3): 86.01
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.1901
Electronic spatial extent r2 (Bohr^2): 1108.2315
Zero-point vibrational energy (Hartree): 0.113658
Internal energy at 0 K (Hartree): -383.534806
Internal energy at 298.15 K (Hartree): -383.527309
Enthalpy at 298.15 K (Hartree): -383.526365
Free energy at 298.15 K (Hartree): -383.566526
Heat capacity at 298.15 K (cal/mol K): 29.666
Atomization energy at 0 K (kcal/mol): -1690.7684072171
Atomization energy at 298.15 K (kcal/mol): -1699.3972834761
Atomization enthalpy at 298.15 K (kcal/mol): -1707.694207474
Atomization free energy at 298.15 K (kcal/mol): -1588.160018064