Molecule SMILES: OC12CC1C1(O)COC21
Rotational constants A, B, C (GHz): 2.69925, 1.58276, 1.37523
Dipole moment mu (Debye): 0.7056
Isotropic polarizability alpha (Bohr^3): 67.36
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.057
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 988.039
Zero-point vibrational energy (Hartree): 0.13459
Internal energy at 0 K (Hartree): -458.886383
Internal energy at 298.15 K (Hartree): -458.878573
Enthalpy at 298.15 K (Hartree): -458.877629
Free energy at 298.15 K (Hartree): -458.918088
Heat capacity at 298.15 K (cal/mol K): 31.348
Atomization energy at 0 K (kcal/mol): -1637.6918134701
Atomization energy at 298.15 K (kcal/mol): -1647.9001298821
Atomization enthalpy at 298.15 K (kcal/mol): -1657.3830458901
Atomization free energy at 298.15 K (kcal/mol): -1521.1910025661