Molecule SMILES: CC1OC2(CO)CC12
Rotational constants A, B, C (GHz): 5.37865, 1.32214, 1.20471
Dipole moment mu (Debye): 1.1935
Isotropic polarizability alpha (Bohr^3): 67.9
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 1040.0838
Zero-point vibrational energy (Hartree): 0.152686
Internal energy at 0 K (Hartree): -384.89553
Internal energy at 298.15 K (Hartree): -384.887365
Enthalpy at 298.15 K (Hartree): -384.886421
Free energy at 298.15 K (Hartree): -384.928026
Heat capacity at 298.15 K (cal/mol K): 30.624
Atomization energy at 0 K (kcal/mol): -1683.6129220901
Atomization energy at 298.15 K (kcal/mol): -1694.487025551
Atomization enthalpy at 298.15 K (kcal/mol): -1704.563565073
Atomization free energy at 298.15 K (kcal/mol): -1563.62065111