Molecule SMILES: C#CC1C(=O)CCC1=O
Rotational constants A, B, C (GHz): 1.90901, 1.74905, 1.1986
Dipole moment mu (Debye): 2.5223
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0553
HOMO-LUMO gap (Hartree): 0.1857
Electronic spatial extent r2 (Bohr^2): 1064.8203
Zero-point vibrational energy (Hartree): 0.110262
Internal energy at 0 K (Hartree): -420.634779
Internal energy at 298.15 K (Hartree): -420.626167
Enthalpy at 298.15 K (Hartree): -420.625223
Free energy at 298.15 K (Hartree): -420.670812
Heat capacity at 298.15 K (cal/mol K): 30.722
Atomization energy at 0 K (kcal/mol): -1616.826511711
Atomization energy at 298.15 K (kcal/mol): -1624.755087926
Atomization enthalpy at 298.15 K (kcal/mol): -1633.052011924
Atomization free energy at 298.15 K (kcal/mol): -1516.668545203