Molecule SMILES: COC(C)COC1CC1
Rotational constants A, B, C (GHz): 3.30768, 0.78069, 0.71492
Dipole moment mu (Debye): 1.302
Isotropic polarizability alpha (Bohr^3): 83.85
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 1717.7918
Zero-point vibrational energy (Hartree): 0.202802
Internal energy at 0 K (Hartree): -425.390556
Internal energy at 298.15 K (Hartree): -425.379811
Enthalpy at 298.15 K (Hartree): -425.378867
Free energy at 298.15 K (Hartree): -425.42771
Heat capacity at 298.15 K (cal/mol K): 38.239
Atomization energy at 0 K (kcal/mol): -2089.7129015481
Atomization energy at 298.15 K (kcal/mol): -2103.4114230181
Atomization enthalpy at 298.15 K (kcal/mol): -2116.452315056
Atomization free energy at 298.15 K (kcal/mol): -1936.774525541