Molecule SMILES: OC12CC(C1)(C2)OC=O
Rotational constants A, B, C (GHz): 5.28185, 0.88494, 0.86691
Dipole moment mu (Debye): 3.819
Isotropic polarizability alpha (Bohr^3): 70.15
HOMO energy (Hartree): -0.2736
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 1324.6066
Zero-point vibrational energy (Hartree): 0.134554
Internal energy at 0 K (Hartree): -458.93215
Internal energy at 298.15 K (Hartree): -458.923778
Enthalpy at 298.15 K (Hartree): -458.922834
Free energy at 298.15 K (Hartree): -458.966361
Heat capacity at 298.15 K (cal/mol K): 31.077
Atomization energy at 0 K (kcal/mol): -1666.4110178731
Atomization energy at 298.15 K (kcal/mol): -1676.2666742271
Atomization enthalpy at 298.15 K (kcal/mol): -1685.7495902351
Atomization free energy at 298.15 K (kcal/mol): -1551.4827445231