Molecule SMILES: CC1(C)OC2COC12
Rotational constants A, B, C (GHz): 3.70174, 1.90214, 1.70309
Dipole moment mu (Debye): 1.1597
Isotropic polarizability alpha (Bohr^3): 67.19
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 852.4777
Zero-point vibrational energy (Hartree): 0.152673
Internal energy at 0 K (Hartree): -384.906752
Internal energy at 298.15 K (Hartree): -384.899095
Enthalpy at 298.15 K (Hartree): -384.898151
Free energy at 298.15 K (Hartree): -384.938247
Heat capacity at 298.15 K (cal/mol K): 29.384
Atomization energy at 0 K (kcal/mol): -1690.654828088
Atomization energy at 298.15 K (kcal/mol): -1701.847706121
Atomization enthalpy at 298.15 K (kcal/mol): -1711.924245643
Atomization free energy at 298.15 K (kcal/mol): -1570.034420599