Molecule SMILES: C#Cc1ccoc1CO
Rotational constants A, B, C (GHz): 2.21361, 1.68658, 0.99147
Dipole moment mu (Debye): 1.6996
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1132.4068
Zero-point vibrational energy (Hartree): 0.111797
Internal energy at 0 K (Hartree): -420.617277
Internal energy at 298.15 K (Hartree): -420.608888
Enthalpy at 298.15 K (Hartree): -420.607944
Free energy at 298.15 K (Hartree): -420.651024
Heat capacity at 298.15 K (cal/mol K): 30.856
Atomization energy at 0 K (kcal/mol): -1605.8438491931
Atomization energy at 298.15 K (kcal/mol): -1613.912359915
Atomization enthalpy at 298.15 K (kcal/mol): -1622.209283913
Atomization free energy at 298.15 K (kcal/mol): -1504.2513971111