Molecule SMILES: CC(C)C1COC(C)C1
Rotational constants A, B, C (GHz): 3.28776, 0.93976, 0.77667
Dipole moment mu (Debye): 1.5634
Isotropic polarizability alpha (Bohr^3): 89.25
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 1580.9719
Zero-point vibrational energy (Hartree): 0.228397
Internal energy at 0 K (Hartree): -389.51485
Internal energy at 298.15 K (Hartree): -389.504475
Enthalpy at 298.15 K (Hartree): -389.503531
Free energy at 298.15 K (Hartree): -389.550456
Heat capacity at 298.15 K (cal/mol K): 38.753
Atomization energy at 0 K (kcal/mol): -2304.0417380431
Atomization energy at 298.15 K (kcal/mol): -2319.7501708401
Atomization enthalpy at 298.15 K (kcal/mol): -2333.977054888
Atomization free energy at 298.15 K (kcal/mol): -2137.0170400041