Molecule SMILES: CCOC12CC(C1)C2O
Rotational constants A, B, C (GHz): 3.09714, 1.06998, 0.93266
Dipole moment mu (Debye): 1.5013
Isotropic polarizability alpha (Bohr^3): 80.05
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3275
Electronic spatial extent r2 (Bohr^2): 1360.2638
Zero-point vibrational energy (Hartree): 0.181581
Internal energy at 0 K (Hartree): -424.170995
Internal energy at 298.15 K (Hartree): -424.161833
Enthalpy at 298.15 K (Hartree): -424.160888
Free energy at 298.15 K (Hartree): -424.205298
Heat capacity at 298.15 K (cal/mol K): 34.701
Atomization energy at 0 K (kcal/mol): -1952.2790179131
Atomization energy at 298.15 K (kcal/mol): -1965.193780642
Atomization enthalpy at 298.15 K (kcal/mol): -1977.048053161
Atomization free energy at 298.15 K (kcal/mol): -1810.9225755191