Molecule SMILES: COC12COC1CC2O
Rotational constants A, B, C (GHz): 2.1611, 1.64363, 1.27246
Dipole moment mu (Debye): 0.7923
Isotropic polarizability alpha (Bohr^3): 70.6
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.2988
Electronic spatial extent r2 (Bohr^2): 1080.3031
Zero-point vibrational energy (Hartree): 0.157692
Internal energy at 0 K (Hartree): -460.106921
Internal energy at 298.15 K (Hartree): -460.097935
Enthalpy at 298.15 K (Hartree): -460.096991
Free energy at 298.15 K (Hartree): -460.140973
Heat capacity at 298.15 K (cal/mol K): 33.125
Atomization energy at 0 K (kcal/mol): -1775.7387733981
Atomization energy at 298.15 K (kcal/mol): -1786.9862447141
Atomization enthalpy at 298.15 K (kcal/mol): -1797.6551527321
Atomization free energy at 298.15 K (kcal/mol): -1647.339764345