Molecule SMILES: CC1(CCO)CC1CO
Rotational constants A, B, C (GHz): 3.83704, 0.68649, 0.6443
Dipole moment mu (Debye): 2.0808
Isotropic polarizability alpha (Bohr^3): 83.12
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3324
Electronic spatial extent r2 (Bohr^2): 1798.8785
Zero-point vibrational energy (Hartree): 0.203402
Internal energy at 0 K (Hartree): -425.401818
Internal energy at 298.15 K (Hartree): -425.390706
Enthalpy at 298.15 K (Hartree): -425.389762
Free energy at 298.15 K (Hartree): -425.438443
Heat capacity at 298.15 K (cal/mol K): 39.974
Atomization energy at 0 K (kcal/mol): -2096.7799079061
Atomization energy at 298.15 K (kcal/mol): -2110.2481335731
Atomization enthalpy at 298.15 K (kcal/mol): -2123.2890256111
Atomization free energy at 298.15 K (kcal/mol): -1943.509579638