Molecule SMILES: COC1(C)C2OCOC12
Rotational constants A, B, C (GHz): 2.55686, 1.6157, 1.31807
Dipole moment mu (Debye): 1.7538
Isotropic polarizability alpha (Bohr^3): 70.89
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 1049.6305
Zero-point vibrational energy (Hartree): 0.157781
Internal energy at 0 K (Hartree): -460.119237
Internal energy at 298.15 K (Hartree): -460.110305
Enthalpy at 298.15 K (Hartree): -460.109361
Free energy at 298.15 K (Hartree): -460.152709
Heat capacity at 298.15 K (cal/mol K): 32.742
Atomization energy at 0 K (kcal/mol): -1783.4671742421
Atomization energy at 298.15 K (kcal/mol): -1794.748531044
Atomization enthalpy at 298.15 K (kcal/mol): -1805.417439062
Atomization free energy at 298.15 K (kcal/mol): -1654.704209969