Molecule SMILES: C1CC(O1)C1C2COC12
Rotational constants A, B, C (GHz): 3.19926, 1.45077, 1.33335
Dipole moment mu (Debye): 1.8563
Isotropic polarizability alpha (Bohr^3): 74
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 1034.6644
Zero-point vibrational energy (Hartree): 0.160314
Internal energy at 0 K (Hartree): -422.948427
Internal energy at 298.15 K (Hartree): -422.940703
Enthalpy at 298.15 K (Hartree): -422.939759
Free energy at 298.15 K (Hartree): -422.981568
Heat capacity at 298.15 K (cal/mol K): 29.304
Atomization energy at 0 K (kcal/mol): -1812.9582147151
Atomization energy at 298.15 K (kcal/mol): -1824.998229898
Atomization enthalpy at 298.15 K (kcal/mol): -1835.667137916
Atomization free energy at 298.15 K (kcal/mol): -1684.243568635