Molecule SMILES: CC12OCC1OC21CC1
Rotational constants A, B, C (GHz): 2.62244, 1.65925, 1.39302
Dipole moment mu (Debye): 1.2976
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.2941
Electronic spatial extent r2 (Bohr^2): 1021.1914
Zero-point vibrational energy (Hartree): 0.157834
Internal energy at 0 K (Hartree): -422.971944
Internal energy at 298.15 K (Hartree): -422.963741
Enthalpy at 298.15 K (Hartree): -422.962797
Free energy at 298.15 K (Hartree): -423.004464
Heat capacity at 298.15 K (cal/mol K): 31.934
Atomization energy at 0 K (kcal/mol): -1827.7153438681
Atomization energy at 298.15 K (kcal/mol): -1839.45478224
Atomization enthalpy at 298.15 K (kcal/mol): -1850.123690258
Atomization free energy at 298.15 K (kcal/mol): -1698.6110146991