Molecule SMILES: O=C1CC23COCC12O3
Rotational constants A, B, C (GHz): 3.32771, 1.56875, 1.34369
Dipole moment mu (Debye): 2.2405
Isotropic polarizability alpha (Bohr^3): 65.19
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 945.2636
Zero-point vibrational energy (Hartree): 0.112684
Internal energy at 0 K (Hartree): -457.720547
Internal energy at 298.15 K (Hartree): -457.7136
Enthalpy at 298.15 K (Hartree): -457.712656
Free energy at 298.15 K (Hartree): -457.752008
Heat capacity at 298.15 K (cal/mol K): 26.785
Atomization energy at 0 K (kcal/mol): -1533.9708508601
Atomization energy at 298.15 K (kcal/mol): -1542.9436020511
Atomization enthalpy at 298.15 K (kcal/mol): -1551.240526049
Atomization free energy at 298.15 K (kcal/mol): -1430.687889532