Molecule SMILES: CC1(O)C2(O)COC12C
Rotational constants A, B, C (GHz): 1.88103, 1.65447, 1.60824
Dipole moment mu (Debye): 2.3845
Isotropic polarizability alpha (Bohr^3): 71.91
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): 0.0469
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1037.9845
Zero-point vibrational energy (Hartree): 0.156114
Internal energy at 0 K (Hartree): -460.115515
Internal energy at 298.15 K (Hartree): -460.106016
Enthalpy at 298.15 K (Hartree): -460.105071
Free energy at 298.15 K (Hartree): -460.148804
Heat capacity at 298.15 K (cal/mol K): 36.221
Atomization energy at 0 K (kcal/mol): -1781.1315857441
Atomization energy at 298.15 K (kcal/mol): -1792.0571449431
Atomization enthalpy at 298.15 K (kcal/mol): -1802.7254254521
Atomization free energy at 298.15 K (kcal/mol): -1652.253787324