Molecule SMILES: C1OC1C1OCC2CC12
Rotational constants A, B, C (GHz): 3.78779, 1.17203, 1.00174
Dipole moment mu (Debye): 1.4414
Isotropic polarizability alpha (Bohr^3): 75.24
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3372
Electronic spatial extent r2 (Bohr^2): 1208.4934
Zero-point vibrational energy (Hartree): 0.160376
Internal energy at 0 K (Hartree): -422.991134
Internal energy at 298.15 K (Hartree): -422.983409
Enthalpy at 298.15 K (Hartree): -422.982465
Free energy at 298.15 K (Hartree): -423.023884
Heat capacity at 298.15 K (cal/mol K): 29.761
Atomization energy at 0 K (kcal/mol): -1839.757241578
Atomization energy at 298.15 K (kcal/mol): -1851.796629252
Atomization enthalpy at 298.15 K (kcal/mol): -1862.46553727
Atomization free energy at 298.15 K (kcal/mol): -1710.797239479