Molecule SMILES: OC1C2CC3(O)C2OC13
Rotational constants A, B, C (GHz): 2.68999, 1.73915, 1.54019
Dipole moment mu (Debye): 1.222
Isotropic polarizability alpha (Bohr^3): 66.53
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 921.5983
Zero-point vibrational energy (Hartree): 0.13675
Internal energy at 0 K (Hartree): -458.905454
Internal energy at 298.15 K (Hartree): -458.898331
Enthalpy at 298.15 K (Hartree): -458.897387
Free energy at 298.15 K (Hartree): -458.93649
Heat capacity at 298.15 K (cal/mol K): 29.41
Atomization energy at 0 K (kcal/mol): -1649.6590376091
Atomization energy at 298.15 K (kcal/mol): -1660.298452704
Atomization enthalpy at 298.15 K (kcal/mol): -1669.781368712
Atomization free energy at 298.15 K (kcal/mol): -1532.738423184