Molecule SMILES: CC1(C)OC2CC2O1
Rotational constants A, B, C (GHz): 3.86925, 1.82438, 1.78274
Dipole moment mu (Debye): 0.924
Isotropic polarizability alpha (Bohr^3): 66.97
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0886
HOMO-LUMO gap (Hartree): 0.3287
Electronic spatial extent r2 (Bohr^2): 849.0293
Zero-point vibrational energy (Hartree): 0.152301
Internal energy at 0 K (Hartree): -384.931314
Internal energy at 298.15 K (Hartree): -384.923657
Enthalpy at 298.15 K (Hartree): -384.922713
Free energy at 298.15 K (Hartree): -384.962749
Heat capacity at 298.15 K (cal/mol K): 29.951
Atomization energy at 0 K (kcal/mol): -1706.067704146
Atomization energy at 298.15 K (kcal/mol): -1717.260582179
Atomization enthalpy at 298.15 K (kcal/mol): -1727.337121701
Atomization free energy at 298.15 K (kcal/mol): -1585.409646117