Molecule SMILES: CC1C2OC3COC1C23
Rotational constants A, B, C (GHz): 2.54394, 1.98371, 1.63372
Dipole moment mu (Debye): 1.847
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 921.0732
Zero-point vibrational energy (Hartree): 0.161044
Internal energy at 0 K (Hartree): -423.001531
Internal energy at 298.15 K (Hartree): -422.994317
Enthalpy at 298.15 K (Hartree): -422.993373
Free energy at 298.15 K (Hartree): -423.033101
Heat capacity at 298.15 K (cal/mol K): 28.704
Atomization energy at 0 K (kcal/mol): -1846.2814526511
Atomization energy at 298.15 K (kcal/mol): -1858.6414974241
Atomization enthalpy at 298.15 K (kcal/mol): -1869.310405442
Atomization free energy at 298.15 K (kcal/mol): -1716.580989932