Molecule SMILES: OC12COC1C1CC21
Rotational constants A, B, C (GHz): 3.17937, 2.48207, 1.88471
Dipole moment mu (Debye): 2.4881
Isotropic polarizability alpha (Bohr^3): 63.07
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0586
HOMO-LUMO gap (Hartree): 0.2963
Electronic spatial extent r2 (Bohr^2): 751.389
Zero-point vibrational energy (Hartree): 0.130742
Internal energy at 0 K (Hartree): -383.669175
Internal energy at 298.15 K (Hartree): -383.662672
Enthalpy at 298.15 K (Hartree): -383.661728
Free energy at 298.15 K (Hartree): -383.699327
Heat capacity at 298.15 K (cal/mol K): 26.441
Atomization energy at 0 K (kcal/mol): -1541.915742309
Atomization energy at 298.15 K (kcal/mol): -1552.05566024
Atomization enthalpy at 298.15 K (kcal/mol): -1560.946207752
Atomization free energy at 298.15 K (kcal/mol): -1433.823552005