Molecule SMILES: CCC(=O)C#CC
Rotational constants A, B, C (GHz): 7.74358, 1.14878, 1.01918
Dipole moment mu (Debye): 3.4237
Isotropic polarizability alpha (Bohr^3): 68.17
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0431
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1147.9697
Zero-point vibrational energy (Hartree): 0.121957
Internal energy at 0 K (Hartree): -308.519863
Internal energy at 298.15 K (Hartree): -308.511019
Enthalpy at 298.15 K (Hartree): -308.510074
Free energy at 298.15 K (Hartree): -308.55588
Heat capacity at 298.15 K (cal/mol K): 28.716
Atomization energy at 0 K (kcal/mol): -1488.745022212
Atomization energy at 298.15 K (kcal/mol): -1496.52738883
Atomization enthalpy at 298.15 K (kcal/mol): -1504.824940337
Atomization free energy at 298.15 K (kcal/mol): -1393.71631427