Molecule SMILES: C#CC1=CC(=O)CCC1
Rotational constants A, B, C (GHz): 3.09301, 1.1757, 0.87647
Dipole moment mu (Debye): 3.6424
Isotropic polarizability alpha (Bohr^3): 88.11
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0706
HOMO-LUMO gap (Hartree): 0.1694
Electronic spatial extent r2 (Bohr^2): 1278.1231
Zero-point vibrational energy (Hartree): 0.1361
Internal energy at 0 K (Hartree): -384.704966
Internal energy at 298.15 K (Hartree): -384.696772
Enthalpy at 298.15 K (Hartree): -384.695828
Free energy at 298.15 K (Hartree): -384.737843
Heat capacity at 298.15 K (cal/mol K): 31.276
Atomization energy at 0 K (kcal/mol): -1797.2027187431
Atomization energy at 298.15 K (kcal/mol): -1807.171326717
Atomization enthalpy at 298.15 K (kcal/mol): -1816.654242725
Atomization free energy at 298.15 K (kcal/mol): -1681.9493957311