Molecule SMILES: C#Cc1cc[nH]c1O
Rotational constants A, B, C (GHz): 3.76974, 1.90923, 1.26736
Dipole moment mu (Debye): 1.7098
Isotropic polarizability alpha (Bohr^3): 69.51
HOMO energy (Hartree): -0.1882
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 885.64
Zero-point vibrational energy (Hartree): 0.095714
Internal energy at 0 K (Hartree): -361.469525
Internal energy at 298.15 K (Hartree): -361.462279
Enthalpy at 298.15 K (Hartree): -361.461335
Free energy at 298.15 K (Hartree): -361.500638
Heat capacity at 298.15 K (cal/mol K): 27.782
Atomization energy at 0 K (kcal/mol): -1405.047871792
Atomization energy at 298.15 K (kcal/mol): -1412.0558923041
Atomization enthalpy at 298.15 K (kcal/mol): -1419.167451801
Atomization free energy at 298.15 K (kcal/mol): -1317.5630770481