Molecule SMILES: CC1(COC1)OC2CC2
Rotational constants A, B, C (GHz): 3.32537, 1.03682, 0.98297
Dipole moment mu (Debye): 2.147
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3216
Electronic spatial extent r2 (Bohr^2): 1317.7858
Zero-point vibrational energy (Hartree): 0.180899
Internal energy at 0 K (Hartree): -424.177846
Internal energy at 298.15 K (Hartree): -424.16866
Enthalpy at 298.15 K (Hartree): -424.167716
Free energy at 298.15 K (Hartree): -424.212481
Heat capacity at 298.15 K (cal/mol K): 34.495
Atomization energy at 0 K (kcal/mol): -1956.578082072
Atomization energy at 298.15 K (kcal/mol): -1969.477784585
Atomization enthalpy at 298.15 K (kcal/mol): -1981.332684613
Atomization free energy at 298.15 K (kcal/mol): -1815.429972666