Molecule SMILES: COC12CC1C1OC21C
Rotational constants A, B, C (GHz): 2.81704, 1.53146, 1.15867
Dipole moment mu (Debye): 2.1644
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.2104
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.2809
Electronic spatial extent r2 (Bohr^2): 1108.0129
Zero-point vibrational energy (Hartree): 0.156588
Internal energy at 0 K (Hartree): -422.936196
Internal energy at 298.15 K (Hartree): -422.927435
Enthalpy at 298.15 K (Hartree): -422.926491
Free energy at 298.15 K (Hartree): -422.969519
Heat capacity at 298.15 K (cal/mol K): 33.451
Atomization energy at 0 K (kcal/mol): -1805.2831521361
Atomization energy at 298.15 K (kcal/mol): -1816.672440486
Atomization enthalpy at 298.15 K (kcal/mol): -1827.341348504
Atomization free energy at 298.15 K (kcal/mol): -1676.6827126941