Molecule SMILES: C1OC2C1CC1COC21
Rotational constants A, B, C (GHz): 2.79156, 1.82043, 1.47858
Dipole moment mu (Debye): 3.3302
Isotropic polarizability alpha (Bohr^3): 72.78
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0483
HOMO-LUMO gap (Hartree): 0.2855
Electronic spatial extent r2 (Bohr^2): 949.9049
Zero-point vibrational energy (Hartree): 0.162104
Internal energy at 0 K (Hartree): -422.989162
Internal energy at 298.15 K (Hartree): -422.982153
Enthalpy at 298.15 K (Hartree): -422.981209
Free energy at 298.15 K (Hartree): -423.021083
Heat capacity at 298.15 K (cal/mol K): 27.57
Atomization energy at 0 K (kcal/mol): -1838.5197938301
Atomization energy at 298.15 K (kcal/mol): -1851.008477948
Atomization enthalpy at 298.15 K (kcal/mol): -1861.677385966
Atomization free energy at 298.15 K (kcal/mol): -1709.0395867701