Molecule SMILES: CC1OC2COC(=O)C12
Rotational constants A, B, C (GHz): 2.31212, 1.95207, 1.29932
Dipole moment mu (Debye): 3.2145
Isotropic polarizability alpha (Bohr^3): 67.4
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 989.2169
Zero-point vibrational energy (Hartree): 0.136819
Internal energy at 0 K (Hartree): -458.993803
Internal energy at 298.15 K (Hartree): -458.986157
Enthalpy at 298.15 K (Hartree): -458.985213
Free energy at 298.15 K (Hartree): -459.026272
Heat capacity at 298.15 K (cal/mol K): 28.729
Atomization energy at 0 K (kcal/mol): -1705.0988302501
Atomization energy at 298.15 K (kcal/mol): -1715.4100581381
Atomization enthalpy at 298.15 K (kcal/mol): -1724.892974146
Atomization free energy at 298.15 K (kcal/mol): -1589.077436222