Molecule SMILES: CC#CC1=CC(=O)CC1
Rotational constants A, B, C (GHz): 5.38984, 0.73322, 0.65322
Dipole moment mu (Debye): 4.7972
Isotropic polarizability alpha (Bohr^3): 94.25
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): -0.0604
HOMO-LUMO gap (Hartree): 0.1728
Electronic spatial extent r2 (Bohr^2): 1682.3282
Zero-point vibrational energy (Hartree): 0.135156
Internal energy at 0 K (Hartree): -384.718637
Internal energy at 298.15 K (Hartree): -384.709527
Enthalpy at 298.15 K (Hartree): -384.708583
Free energy at 298.15 K (Hartree): -384.754373
Heat capacity at 298.15 K (cal/mol K): 31.84
Atomization energy at 0 K (kcal/mol): -1805.7813942821
Atomization energy at 298.15 K (kcal/mol): -1815.1752040121
Atomization enthalpy at 298.15 K (kcal/mol): -1824.65812002
Atomization free energy at 298.15 K (kcal/mol): -1692.3221195011