Molecule SMILES: C1CC23COC2COC13
Rotational constants A, B, C (GHz): 2.55457, 1.95683, 1.41076
Dipole moment mu (Debye): 2.2499
Isotropic polarizability alpha (Bohr^3): 73.9
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.3188
Electronic spatial extent r2 (Bohr^2): 965.3996
Zero-point vibrational energy (Hartree): 0.161478
Internal energy at 0 K (Hartree): -422.999035
Internal energy at 298.15 K (Hartree): -422.991965
Enthalpy at 298.15 K (Hartree): -422.99102
Free energy at 298.15 K (Hartree): -423.030407
Heat capacity at 298.15 K (cal/mol K): 28.458
Atomization energy at 0 K (kcal/mol): -1844.7151901871
Atomization energy at 298.15 K (kcal/mol): -1857.165596256
Atomization enthalpy at 298.15 K (kcal/mol): -1867.833876765
Atomization free energy at 298.15 K (kcal/mol): -1714.8904806861