Molecule SMILES: C1OC11C2C3CC1OC23
Rotational constants A, B, C (GHz): 3.33173, 1.6776, 1.64863
Dipole moment mu (Debye): 2.8616
Isotropic polarizability alpha (Bohr^3): 69.85
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0879
HOMO-LUMO gap (Hartree): 0.3223
Electronic spatial extent r2 (Bohr^2): 889.1583
Zero-point vibrational energy (Hartree): 0.138318
Internal energy at 0 K (Hartree): -421.793309
Internal energy at 298.15 K (Hartree): -421.78707
Enthalpy at 298.15 K (Hartree): -421.786126
Free energy at 298.15 K (Hartree): -421.82369
Heat capacity at 298.15 K (cal/mol K): 26.289
Atomization energy at 0 K (kcal/mol): -1715.9628935671
Atomization energy at 298.15 K (kcal/mol): -1727.1576541271
Atomization enthalpy at 298.15 K (kcal/mol): -1736.640570135
Atomization free energy at 298.15 K (kcal/mol): -1598.887284419