Molecule SMILES: CC1OCOCC2CC12
Rotational constants A, B, C (GHz): 2.46178, 1.65581, 1.15334
Dipole moment mu (Debye): 1.9421
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.334
Electronic spatial extent r2 (Bohr^2): 1124.9472
Zero-point vibrational energy (Hartree): 0.184317
Internal energy at 0 K (Hartree): -424.218329
Internal energy at 298.15 K (Hartree): -424.210182
Enthalpy at 298.15 K (Hartree): -424.209237
Free energy at 298.15 K (Hartree): -424.250743
Heat capacity at 298.15 K (cal/mol K): 32.355
Atomization energy at 0 K (kcal/mol): -1981.981528919
Atomization energy at 298.15 K (kcal/mol): -1995.533213283
Atomization enthalpy at 298.15 K (kcal/mol): -2007.387485802
Atomization free energy at 298.15 K (kcal/mol): -1839.439722024