Molecule SMILES: COC1COC(C)C1
Rotational constants A, B, C (GHz): 3.30851, 1.54796, 1.40216
Dipole moment mu (Debye): 1.8153
Isotropic polarizability alpha (Bohr^3): 71.5
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3188
Electronic spatial extent r2 (Bohr^2): 1014.4972
Zero-point vibrational energy (Hartree): 0.176717
Internal energy at 0 K (Hartree): -386.140222
Internal energy at 298.15 K (Hartree): -386.131602
Enthalpy at 298.15 K (Hartree): -386.130658
Free energy at 298.15 K (Hartree): -386.173762
Heat capacity at 298.15 K (cal/mol K): 31.38
Atomization energy at 0 K (kcal/mol): -1836.816734404
Atomization energy at 298.15 K (kcal/mol): -1849.182426758
Atomization enthalpy at 298.15 K (kcal/mol): -1860.44495829
Atomization free energy at 298.15 K (kcal/mol): -1704.1086210481