Molecule SMILES: CC1OC23CC(OC2)C13
Rotational constants A, B, C (GHz): 3.11852, 1.55687, 1.41703
Dipole moment mu (Debye): 1.1163
Isotropic polarizability alpha (Bohr^3): 75.93
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0422
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 998.7907
Zero-point vibrational energy (Hartree): 0.159914
Internal energy at 0 K (Hartree): -422.900408
Internal energy at 298.15 K (Hartree): -422.893101
Enthalpy at 298.15 K (Hartree): -422.892157
Free energy at 298.15 K (Hartree): -422.931769
Heat capacity at 298.15 K (cal/mol K): 30.021
Atomization energy at 0 K (kcal/mol): -1782.8258600441
Atomization energy at 298.15 K (kcal/mol): -1795.12754648
Atomization enthalpy at 298.15 K (kcal/mol): -1805.796454498
Atomization free energy at 298.15 K (kcal/mol): -1652.994247944