Molecule SMILES: OC12C3CC1C(=O)C23
Rotational constants A, B, C (GHz): 3.48114, 2.14363, 1.77183
Dipole moment mu (Debye): 2.3496
Isotropic polarizability alpha (Bohr^3): 61.36
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 760.6816
Zero-point vibrational energy (Hartree): 0.107247
Internal energy at 0 K (Hartree): -382.497588
Internal energy at 298.15 K (Hartree): -382.491194
Enthalpy at 298.15 K (Hartree): -382.49025
Free energy at 298.15 K (Hartree): -382.527926
Heat capacity at 298.15 K (cal/mol K): 25.184
Atomization energy at 0 K (kcal/mol): -1434.5859754401
Atomization energy at 298.15 K (kcal/mol): -1443.0171863641
Atomization enthalpy at 298.15 K (kcal/mol): -1450.721741866
Atomization free energy at 298.15 K (kcal/mol): -1339.9814635821