Molecule SMILES: CC1C2OC2CC2OC12
Rotational constants A, B, C (GHz): 2.37547, 1.98403, 1.33503
Dipole moment mu (Debye): 3.1573
Isotropic polarizability alpha (Bohr^3): 74.13
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3274
Electronic spatial extent r2 (Bohr^2): 1003.0854
Zero-point vibrational energy (Hartree): 0.160384
Internal energy at 0 K (Hartree): -423.00523
Internal energy at 298.15 K (Hartree): -422.997599
Enthalpy at 298.15 K (Hartree): -422.996655
Free energy at 298.15 K (Hartree): -423.037091
Heat capacity at 298.15 K (cal/mol K): 30.178
Atomization energy at 0 K (kcal/mol): -1848.6026084421
Atomization energy at 298.15 K (kcal/mol): -1860.700981962
Atomization enthalpy at 298.15 K (kcal/mol): -1871.36988998
Atomization free energy at 298.15 K (kcal/mol): -1719.084750842