Molecule SMILES: OC12CC1C1COC21
Rotational constants A, B, C (GHz): 4.21179, 1.93867, 1.74318
Dipole moment mu (Debye): 0.9586
Isotropic polarizability alpha (Bohr^3): 63.25
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 788.6932
Zero-point vibrational energy (Hartree): 0.130833
Internal energy at 0 K (Hartree): -383.667685
Internal energy at 298.15 K (Hartree): -383.661118
Enthalpy at 298.15 K (Hartree): -383.660174
Free energy at 298.15 K (Hartree): -383.697995
Heat capacity at 298.15 K (cal/mol K): 26.363
Atomization energy at 0 K (kcal/mol): -1540.9807538991
Atomization energy at 298.15 K (kcal/mol): -1551.080511254
Atomization enthalpy at 298.15 K (kcal/mol): -1559.971058766
Atomization free energy at 298.15 K (kcal/mol): -1432.9877100171