Molecule SMILES: C1CC2OCCOC12
Rotational constants A, B, C (GHz): 3.5027, 2.21533, 1.63026
Dipole moment mu (Debye): 0.1328
Isotropic polarizability alpha (Bohr^3): 67.32
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 828.3186
Zero-point vibrational energy (Hartree): 0.156332
Internal energy at 0 K (Hartree): -384.923517
Internal energy at 298.15 K (Hartree): -384.916955
Enthalpy at 298.15 K (Hartree): -384.916011
Free energy at 298.15 K (Hartree): -384.954
Heat capacity at 298.15 K (cal/mol K): 26.32
Atomization energy at 0 K (kcal/mol): -1701.1750164731
Atomization energy at 298.15 K (kcal/mol): -1713.055016861
Atomization enthalpy at 298.15 K (kcal/mol): -1723.1315563831
Atomization free energy at 298.15 K (kcal/mol): -1579.919569876