Molecule SMILES: C1CC1(C=O)C#CC=O
Rotational constants A, B, C (GHz): 2.89876, 0.86638, 0.70332
Dipole moment mu (Debye): 4.2732
Isotropic polarizability alpha (Bohr^3): 80.97
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): -0.0633
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 1536.4917
Zero-point vibrational energy (Hartree): 0.109664
Internal energy at 0 K (Hartree): -420.600484
Internal energy at 298.15 K (Hartree): -420.591326
Enthalpy at 298.15 K (Hartree): -420.590382
Free energy at 298.15 K (Hartree): -420.63574
Heat capacity at 298.15 K (cal/mol K): 31.331
Atomization energy at 0 K (kcal/mol): -1595.3060905561
Atomization energy at 298.15 K (kcal/mol): -1602.892046857
Atomization enthalpy at 298.15 K (kcal/mol): -1611.188970855
Atomization free energy at 298.15 K (kcal/mol): -1494.660549555