Molecule SMILES: COC1COC(=O)C1C
Rotational constants A, B, C (GHz): 2.55217, 1.37412, 1.05056
Dipole moment mu (Debye): 5.0374
Isotropic polarizability alpha (Bohr^3): 71.84
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1194.4987
Zero-point vibrational energy (Hartree): 0.158551
Internal energy at 0 K (Hartree): -460.202235
Internal energy at 298.15 K (Hartree): -460.193089
Enthalpy at 298.15 K (Hartree): -460.192145
Free energy at 298.15 K (Hartree): -460.23647
Heat capacity at 298.15 K (cal/mol K): 32.927
Atomization energy at 0 K (kcal/mol): -1835.5491662241
Atomization energy at 298.15 K (kcal/mol): -1846.6962361
Atomization enthalpy at 298.15 K (kcal/mol): -1857.365144118
Atomization free energy at 298.15 K (kcal/mol): -1707.264991318