Molecule SMILES: CC12OCOC1(C)C2O
Rotational constants A, B, C (GHz): 2.2736, 1.65837, 1.35214
Dipole moment mu (Debye): 1.4996
Isotropic polarizability alpha (Bohr^3): 71.04
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 1048.5341
Zero-point vibrational energy (Hartree): 0.15705
Internal energy at 0 K (Hartree): -460.142062
Internal energy at 298.15 K (Hartree): -460.13288
Enthalpy at 298.15 K (Hartree): -460.131936
Free energy at 298.15 K (Hartree): -460.17528
Heat capacity at 298.15 K (cal/mol K): 34.529
Atomization energy at 0 K (kcal/mol): -1797.7900671671
Atomization energy at 298.15 K (kcal/mol): -1808.914546719
Atomization enthalpy at 298.15 K (kcal/mol): -1819.583454737
Atomization free energy at 298.15 K (kcal/mol): -1668.867715608