Molecule SMILES: CC1(O)C2OCOC12C
Rotational constants A, B, C (GHz): 2.38001, 1.68903, 1.32566
Dipole moment mu (Debye): 1.0035
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 1043.0713
Zero-point vibrational energy (Hartree): 0.156959
Internal energy at 0 K (Hartree): -460.140738
Internal energy at 298.15 K (Hartree): -460.13159
Enthalpy at 298.15 K (Hartree): -460.130646
Free energy at 298.15 K (Hartree): -460.173972
Heat capacity at 298.15 K (cal/mol K): 34.464
Atomization energy at 0 K (kcal/mol): -1796.9592452511
Atomization energy at 298.15 K (kcal/mol): -1808.1050601091
Atomization enthalpy at 298.15 K (kcal/mol): -1818.7739681271
Atomization free energy at 298.15 K (kcal/mol): -1668.046933836