Molecule SMILES: CC1C2C3OC1OC23
Rotational constants A, B, C (GHz): 3.85246, 2.27957, 2.20744
Dipole moment mu (Debye): 1.8098
Isotropic polarizability alpha (Bohr^3): 61.4
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0909
HOMO-LUMO gap (Hartree): 0.3297
Electronic spatial extent r2 (Bohr^2): 713.7225
Zero-point vibrational energy (Hartree): 0.132725
Internal energy at 0 K (Hartree): -383.728302
Internal energy at 298.15 K (Hartree): -383.722415
Enthalpy at 298.15 K (Hartree): -383.721471
Free energy at 298.15 K (Hartree): -383.758013
Heat capacity at 298.15 K (cal/mol K): 24.126
Atomization energy at 0 K (kcal/mol): -1579.018466952
Atomization energy at 298.15 K (kcal/mol): -1589.5449304271
Atomization enthalpy at 298.15 K (kcal/mol): -1598.435477939
Atomization free energy at 298.15 K (kcal/mol): -1470.649545179