Molecule SMILES: C#CC1=CC(=O)CC1
Rotational constants A, B, C (GHz): 5.7014, 1.3045, 1.07563
Dipole moment mu (Debye): 3.6356
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.07
HOMO-LUMO gap (Hartree): 0.1711
Electronic spatial extent r2 (Bohr^2): 1029.6762
Zero-point vibrational energy (Hartree): 0.106805
Internal energy at 0 K (Hartree): -345.416484
Internal energy at 298.15 K (Hartree): -345.40924
Enthalpy at 298.15 K (Hartree): -345.408296
Free energy at 298.15 K (Hartree): -345.448222
Heat capacity at 298.15 K (cal/mol K): 26.809
Atomization energy at 0 K (kcal/mol): -1520.3683382671
Atomization energy at 298.15 K (kcal/mol): -1528.2667940501
Atomization enthalpy at 298.15 K (kcal/mol): -1535.971349552
Atomization free energy at 298.15 K (kcal/mol): -1426.898362681