Molecule SMILES: C1CC2OC(C1)C1OC21
Rotational constants A, B, C (GHz): 2.43065, 1.96582, 1.87951
Dipole moment mu (Debye): 0.4819
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 887.2456
Zero-point vibrational energy (Hartree): 0.163072
Internal energy at 0 K (Hartree): -423.012861
Internal energy at 298.15 K (Hartree): -423.006291
Enthalpy at 298.15 K (Hartree): -423.005346
Free energy at 298.15 K (Hartree): -423.043446
Heat capacity at 298.15 K (cal/mol K): 27.705
Atomization energy at 0 K (kcal/mol): -1853.3911296211
Atomization energy at 298.15 K (kcal/mol): -1866.15529019
Atomization enthalpy at 298.15 K (kcal/mol): -1876.823570699
Atomization free energy at 298.15 K (kcal/mol): -1723.072570537