Molecule SMILES: CC1CC(=O)CC1=O
Rotational constants A, B, C (GHz): 3.53964, 1.69234, 1.19774
Dipole moment mu (Debye): 1.7027
Isotropic polarizability alpha (Bohr^3): 64.63
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.1997
Electronic spatial extent r2 (Bohr^2): 972.0942
Zero-point vibrational energy (Hartree): 0.128914
Internal energy at 0 K (Hartree): -383.797226
Internal energy at 298.15 K (Hartree): -383.789361
Enthalpy at 298.15 K (Hartree): -383.788417
Free energy at 298.15 K (Hartree): -383.83032
Heat capacity at 298.15 K (cal/mol K): 28.588
Atomization energy at 0 K (kcal/mol): -1622.2688972681
Atomization energy at 298.15 K (kcal/mol): -1631.554147941
Atomization enthalpy at 298.15 K (kcal/mol): -1640.444695453
Atomization free energy at 298.15 K (kcal/mol): -1516.022838442