Molecule SMILES: CC1C2C3COC1OC23
Rotational constants A, B, C (GHz): 2.45028, 1.94644, 1.79788
Dipole moment mu (Debye): 2.1493
Isotropic polarizability alpha (Bohr^3): 72.46
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 905.2523
Zero-point vibrational energy (Hartree): 0.162161
Internal energy at 0 K (Hartree): -423.026094
Internal energy at 298.15 K (Hartree): -423.01907
Enthalpy at 298.15 K (Hartree): -423.018125
Free energy at 298.15 K (Hartree): -423.057218
Heat capacity at 298.15 K (cal/mol K): 28.652
Atomization energy at 0 K (kcal/mol): -1861.6949562181
Atomization energy at 298.15 K (kcal/mol): -1874.1742277011
Atomization enthalpy at 298.15 K (kcal/mol): -1884.84250821
Atomization free energy at 298.15 K (kcal/mol): -1731.714624485