Molecule SMILES: CC1C2CC3OC1OC23
Rotational constants A, B, C (GHz): 2.57305, 2.04106, 1.74798
Dipole moment mu (Debye): 1.7655
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.3384
Electronic spatial extent r2 (Bohr^2): 891.7807
Zero-point vibrational energy (Hartree): 0.162524
Internal energy at 0 K (Hartree): -423.029175
Internal energy at 298.15 K (Hartree): -423.022562
Enthalpy at 298.15 K (Hartree): -423.021618
Free energy at 298.15 K (Hartree): -423.059821
Heat capacity at 298.15 K (cal/mol K): 27.86
Atomization energy at 0 K (kcal/mol): -1863.6283114471
Atomization energy at 298.15 K (kcal/mol): -1876.3654891291
Atomization enthalpy at 298.15 K (kcal/mol): -1887.034397147
Atomization free energy at 298.15 K (kcal/mol): -1733.3480304121