Molecule SMILES: CC1(O)COC11CC1
Rotational constants A, B, C (GHz): 2.87066, 1.97166, 1.75119
Dipole moment mu (Debye): 2.4142
Isotropic polarizability alpha (Bohr^3): 67.89
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0665
HOMO-LUMO gap (Hartree): 0.2931
Electronic spatial extent r2 (Bohr^2): 868.0129
Zero-point vibrational energy (Hartree): 0.151644
Internal energy at 0 K (Hartree): -384.904857
Internal energy at 298.15 K (Hartree): -384.896617
Enthalpy at 298.15 K (Hartree): -384.895673
Free energy at 298.15 K (Hartree): -384.93706
Heat capacity at 298.15 K (cal/mol K): 31.46
Atomization energy at 0 K (kcal/mol): -1689.465698533
Atomization energy at 298.15 K (kcal/mol): -1700.292738819
Atomization enthalpy at 298.15 K (kcal/mol): -1710.369278341
Atomization free energy at 298.15 K (kcal/mol): -1569.289567416