Molecule SMILES: CCC1C2OC1C1OC21
Rotational constants A, B, C (GHz): 3.46079, 1.2715, 1.16999
Dipole moment mu (Debye): 0.2764
Isotropic polarizability alpha (Bohr^3): 73.33
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1131.6954
Zero-point vibrational energy (Hartree): 0.159697
Internal energy at 0 K (Hartree): -422.961535
Internal energy at 298.15 K (Hartree): -422.953993
Enthalpy at 298.15 K (Hartree): -422.953049
Free energy at 298.15 K (Hartree): -422.993617
Heat capacity at 298.15 K (cal/mol K): 30.048
Atomization energy at 0 K (kcal/mol): -1821.1836026871
Atomization energy at 298.15 K (kcal/mol): -1833.3378245081
Atomization enthalpy at 298.15 K (kcal/mol): -1844.0067325261
Atomization free energy at 298.15 K (kcal/mol): -1691.804424576