Molecule SMILES: CC1COC(OC1)(C)C
Rotational constants A, B, C (GHz): 3.1097, 1.17321, 1.08771
Dipole moment mu (Debye): 1.533
Isotropic polarizability alpha (Bohr^3): 81.66
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3307
Electronic spatial extent r2 (Bohr^2): 1273.2608
Zero-point vibrational energy (Hartree): 0.204708
Internal energy at 0 K (Hartree): -425.447933
Internal energy at 298.15 K (Hartree): -425.438317
Enthalpy at 298.15 K (Hartree): -425.437373
Free energy at 298.15 K (Hartree): -425.481514
Heat capacity at 298.15 K (cal/mol K): 37.493
Atomization energy at 0 K (kcal/mol): -2125.717485441
Atomization energy at 298.15 K (kcal/mol): -2140.124464572
Atomization enthalpy at 298.15 K (kcal/mol): -2153.16535661
Atomization free energy at 298.15 K (kcal/mol): -1970.537019777