Molecule SMILES: CC12OC3CC1(O)CC23
Rotational constants A, B, C (GHz): 2.22808, 2.07898, 1.65722
Dipole moment mu (Debye): 2.2875
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 929.5705
Zero-point vibrational energy (Hartree): 0.159326
Internal energy at 0 K (Hartree): -422.991774
Internal energy at 298.15 K (Hartree): -422.984022
Enthalpy at 298.15 K (Hartree): -422.983078
Free energy at 298.15 K (Hartree): -423.023402
Heat capacity at 298.15 K (cal/mol K): 31.471
Atomization energy at 0 K (kcal/mol): -1840.1588473381
Atomization energy at 298.15 K (kcal/mol): -1852.181292269
Atomization enthalpy at 298.15 K (kcal/mol): -1862.850200287
Atomization free energy at 298.15 K (kcal/mol): -1710.494780141