Molecule SMILES: COC1C2OC1(C)C2O
Rotational constants A, B, C (GHz): 2.42219, 1.32737, 1.15013
Dipole moment mu (Debye): 2.441
Isotropic polarizability alpha (Bohr^3): 72.89
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0631
HOMO-LUMO gap (Hartree): 0.2958
Electronic spatial extent r2 (Bohr^2): 1182.5084
Zero-point vibrational energy (Hartree): 0.156066
Internal energy at 0 K (Hartree): -460.080113
Internal energy at 298.15 K (Hartree): -460.070661
Enthalpy at 298.15 K (Hartree): -460.069717
Free energy at 298.15 K (Hartree): -460.114321
Heat capacity at 298.15 K (cal/mol K): 34.636
Atomization energy at 0 K (kcal/mol): -1758.9165121261
Atomization energy at 298.15 K (kcal/mol): -1769.871564248
Atomization enthalpy at 298.15 K (kcal/mol): -1780.540472266
Atomization free energy at 298.15 K (kcal/mol): -1630.6153944771