Molecule SMILES: CCOC1CC2OC12C
Rotational constants A, B, C (GHz): 3.15543, 0.99118, 0.87758
Dipole moment mu (Debye): 2.4655
Isotropic polarizability alpha (Bohr^3): 80.05
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3247
Electronic spatial extent r2 (Bohr^2): 1439.4083
Zero-point vibrational energy (Hartree): 0.17987
Internal energy at 0 K (Hartree): -424.188401
Internal energy at 298.15 K (Hartree): -424.178711
Enthalpy at 298.15 K (Hartree): -424.177767
Free energy at 298.15 K (Hartree): -424.223484
Heat capacity at 298.15 K (cal/mol K): 35.383
Atomization energy at 0 K (kcal/mol): -1963.2014395671
Atomization energy at 298.15 K (kcal/mol): -1975.7848775441
Atomization enthalpy at 298.15 K (kcal/mol): -1987.639777572
Atomization free energy at 298.15 K (kcal/mol): -1822.3344541931