Molecule SMILES: CC1(CO)COC11CC1
Rotational constants A, B, C (GHz): 2.60796, 1.24579, 1.19682
Dipole moment mu (Debye): 2.0847
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 1184.3487
Zero-point vibrational energy (Hartree): 0.180436
Internal energy at 0 K (Hartree): -424.187218
Internal energy at 298.15 K (Hartree): -424.177581
Enthalpy at 298.15 K (Hartree): -424.176637
Free energy at 298.15 K (Hartree): -424.221576
Heat capacity at 298.15 K (cal/mol K): 36.196
Atomization energy at 0 K (kcal/mol): -1962.45909642
Atomization energy at 298.15 K (kcal/mol): -1975.075792374
Atomization enthalpy at 298.15 K (kcal/mol): -1986.9306924021
Atomization free energy at 298.15 K (kcal/mol): -1821.137167021