Molecule SMILES: COC12COC1(C)C2O
Rotational constants A, B, C (GHz): 2.27595, 1.5544, 1.19031
Dipole moment mu (Debye): 2.6321
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0558
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1124.1097
Zero-point vibrational energy (Hartree): 0.156321
Internal energy at 0 K (Hartree): -460.097601
Internal energy at 298.15 K (Hartree): -460.088031
Enthalpy at 298.15 K (Hartree): -460.087087
Free energy at 298.15 K (Hartree): -460.131797
Heat capacity at 298.15 K (cal/mol K): 34.977
Atomization energy at 0 K (kcal/mol): -1769.8903895181
Atomization energy at 298.15 K (kcal/mol): -1780.771395578
Atomization enthalpy at 298.15 K (kcal/mol): -1791.440303596
Atomization free energy at 298.15 K (kcal/mol): -1641.581741761