Molecule SMILES: C#CC1(CC(=O)C1)C=O
Rotational constants A, B, C (GHz): 2.13573, 1.46027, 1.0222
Dipole moment mu (Debye): 2.885
Isotropic polarizability alpha (Bohr^3): 73.08
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0455
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1150.8482
Zero-point vibrational energy (Hartree): 0.108365
Internal energy at 0 K (Hartree): -420.604846
Internal energy at 298.15 K (Hartree): -420.595974
Enthalpy at 298.15 K (Hartree): -420.59503
Free energy at 298.15 K (Hartree): -420.639438
Heat capacity at 298.15 K (cal/mol K): 32.007
Atomization energy at 0 K (kcal/mol): -1598.0432848141
Atomization energy at 298.15 K (kcal/mol): -1605.8087086891
Atomization enthalpy at 298.15 K (kcal/mol): -1614.105632687
Atomization free energy at 298.15 K (kcal/mol): -1496.981077837