Molecule SMILES: CC1OCC(O)C1(C)C
Rotational constants A, B, C (GHz): 1.78063, 1.63111, 1.56875
Dipole moment mu (Debye): 1.6324
Isotropic polarizability alpha (Bohr^3): 80.64
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1112.4046
Zero-point vibrational energy (Hartree): 0.204424
Internal energy at 0 K (Hartree): -425.437909
Internal energy at 298.15 K (Hartree): -425.427887
Enthalpy at 298.15 K (Hartree): -425.426943
Free energy at 298.15 K (Hartree): -425.472027
Heat capacity at 298.15 K (cal/mol K): 38.543
Atomization energy at 0 K (kcal/mol): -2119.427335225
Atomization energy at 298.15 K (kcal/mol): -2133.5795457021
Atomization enthalpy at 298.15 K (kcal/mol): -2146.62043774
Atomization free energy at 298.15 K (kcal/mol): -1964.5838418941