Molecule SMILES: CC12OC1C1COC21C
Rotational constants A, B, C (GHz): 2.48263, 1.88817, 1.39511
Dipole moment mu (Debye): 2.8126
Isotropic polarizability alpha (Bohr^3): 74.6
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0632
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 998.8998
Zero-point vibrational energy (Hartree): 0.157591
Internal energy at 0 K (Hartree): -422.968078
Internal energy at 298.15 K (Hartree): -422.959844
Enthalpy at 298.15 K (Hartree): -422.9589
Free energy at 298.15 K (Hartree): -423.000246
Heat capacity at 298.15 K (cal/mol K): 32.312
Atomization energy at 0 K (kcal/mol): -1825.2893940741
Atomization energy at 298.15 K (kcal/mol): -1837.009379667
Atomization enthalpy at 298.15 K (kcal/mol): -1847.6782876851
Atomization free energy at 298.15 K (kcal/mol): -1695.964181737