Molecule SMILES: CC(C)OC1C2COC12
Rotational constants A, B, C (GHz): 3.39693, 1.02799, 0.96521
Dipole moment mu (Debye): 2.6422
Isotropic polarizability alpha (Bohr^3): 79.05
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 1340.9739
Zero-point vibrational energy (Hartree): 0.180504
Internal energy at 0 K (Hartree): -424.169768
Internal energy at 298.15 K (Hartree): -424.160463
Enthalpy at 298.15 K (Hartree): -424.159519
Free energy at 298.15 K (Hartree): -424.204597
Heat capacity at 298.15 K (cal/mol K): 34.635
Atomization energy at 0 K (kcal/mol): -1951.50906437
Atomization energy at 298.15 K (kcal/mol): -1964.334093312
Atomization enthalpy at 298.15 K (kcal/mol): -1976.18899334
Atomization free energy at 298.15 K (kcal/mol): -1810.48269171