Molecule SMILES: CC1(O)C2OC11CCC21
Rotational constants A, B, C (GHz): 2.60082, 1.80759, 1.49259
Dipole moment mu (Debye): 1.7195
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.2809
Electronic spatial extent r2 (Bohr^2): 971.649
Zero-point vibrational energy (Hartree): 0.156946
Internal energy at 0 K (Hartree): -422.876422
Internal energy at 298.15 K (Hartree): -422.868191
Enthalpy at 298.15 K (Hartree): -422.867247
Free energy at 298.15 K (Hartree): -422.908418
Heat capacity at 298.15 K (cal/mol K): 33.223
Atomization energy at 0 K (kcal/mol): -1767.77442917
Atomization energy at 298.15 K (kcal/mol): -1779.49629729
Atomization enthalpy at 298.15 K (kcal/mol): -1790.165205308
Atomization free energy at 298.15 K (kcal/mol): -1638.341285285