Molecule SMILES: OC12CC1OC1CC21O
Rotational constants A, B, C (GHz): 2.23619, 2.12525, 1.39719
Dipole moment mu (Debye): 1.7062
Isotropic polarizability alpha (Bohr^3): 66.81
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0571
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 943.6512
Zero-point vibrational energy (Hartree): 0.135002
Internal energy at 0 K (Hartree): -458.91093
Internal energy at 298.15 K (Hartree): -458.903249
Enthalpy at 298.15 K (Hartree): -458.902305
Free energy at 298.15 K (Hartree): -458.942413
Heat capacity at 298.15 K (cal/mol K): 31.403
Atomization energy at 0 K (kcal/mol): -1653.0952768931
Atomization energy at 298.15 K (kcal/mol): -1663.3845419661
Atomization enthalpy at 298.15 K (kcal/mol): -1672.8674579741
Atomization free energy at 298.15 K (kcal/mol): -1536.455158991