Molecule SMILES: CC1CC2C3OC1OC23
Rotational constants A, B, C (GHz): 2.95173, 1.75526, 1.57338
Dipole moment mu (Debye): 1.497
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 940.6576
Zero-point vibrational energy (Hartree): 0.161953
Internal energy at 0 K (Hartree): -423.023843
Internal energy at 298.15 K (Hartree): -423.016843
Enthalpy at 298.15 K (Hartree): -423.015899
Free energy at 298.15 K (Hartree): -423.055135
Heat capacity at 298.15 K (cal/mol K): 28.653
Atomization energy at 0 K (kcal/mol): -1860.2824334591
Atomization energy at 298.15 K (kcal/mol): -1872.7767651581
Atomization enthalpy at 298.15 K (kcal/mol): -1883.445673176
Atomization free energy at 298.15 K (kcal/mol): -1730.4075232381