Molecule SMILES: CC1(O)CC(=O)C11CO1
Rotational constants A, B, C (GHz): 2.17306, 1.66626, 1.2624
Dipole moment mu (Debye): 4.4773
Isotropic polarizability alpha (Bohr^3): 69.61
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.204
Electronic spatial extent r2 (Bohr^2): 1055.471
Zero-point vibrational energy (Hartree): 0.132333
Internal energy at 0 K (Hartree): -458.939145
Internal energy at 298.15 K (Hartree): -458.930213
Enthalpy at 298.15 K (Hartree): -458.929269
Free energy at 298.15 K (Hartree): -458.972702
Heat capacity at 298.15 K (cal/mol K): 33.365
Atomization energy at 0 K (kcal/mol): -1670.8004433281
Atomization energy at 298.15 K (kcal/mol): -1680.304694642
Atomization enthalpy at 298.15 K (kcal/mol): -1689.78761065
Atomization free energy at 298.15 K (kcal/mol): -1555.4617790921