Molecule SMILES: CC(=O)OCCOC=O
Rotational constants A, B, C (GHz): 2.55797, 0.98995, 0.81498
Dipole moment mu (Debye): 2.7835
Isotropic polarizability alpha (Bohr^3): 66.15
HOMO energy (Hartree): -0.2814
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 1412.6518
Zero-point vibrational energy (Hartree): 0.133022
Internal energy at 0 K (Hartree): -496.156776
Internal energy at 298.15 K (Hartree): -496.146855
Enthalpy at 298.15 K (Hartree): -496.145911
Free energy at 298.15 K (Hartree): -496.193855
Heat capacity at 298.15 K (cal/mol K): 32.964
Atomization energy at 0 K (kcal/mol): -1670.6900017441
Atomization energy at 298.15 K (kcal/mol): -1679.5730191481
Atomization enthalpy at 298.15 K (kcal/mol): -1689.055935156
Atomization free energy at 298.15 K (kcal/mol): -1557.3054005341