Molecule SMILES: CC1OC2C(O1)C2(C)O
Rotational constants A, B, C (GHz): 3.67094, 1.18712, 1.15448
Dipole moment mu (Debye): 1.1603
Isotropic polarizability alpha (Bohr^3): 71.18
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 1154.1881
Zero-point vibrational energy (Hartree): 0.156985
Internal energy at 0 K (Hartree): -460.14183
Internal energy at 298.15 K (Hartree): -460.132837
Enthalpy at 298.15 K (Hartree): -460.131893
Free energy at 298.15 K (Hartree): -460.175191
Heat capacity at 298.15 K (cal/mol K): 34.1
Atomization energy at 0 K (kcal/mol): -1797.6444850791
Atomization energy at 298.15 K (kcal/mol): -1808.887563832
Atomization enthalpy at 298.15 K (kcal/mol): -1819.55647185
Atomization free energy at 298.15 K (kcal/mol): -1668.811867307