Molecule SMILES: C(CC=O)COC=O
Rotational constants A, B, C (GHz): 8.31682, 0.61525, 0.59859
Dipole moment mu (Debye): 2.8057
Isotropic polarizability alpha (Bohr^3): 64.46
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): -0.0339
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1738.8714
Zero-point vibrational energy (Hartree): 0.127601
Internal energy at 0 K (Hartree): -420.905809
Internal energy at 298.15 K (Hartree): -420.896687
Enthalpy at 298.15 K (Hartree): -420.895743
Free energy at 298.15 K (Hartree): -420.941842
Heat capacity at 298.15 K (cal/mol K): 29.579
Atomization energy at 0 K (kcal/mol): -1553.729854252
Atomization energy at 298.15 K (kcal/mol): -1562.2256986031
Atomization enthalpy at 298.15 K (kcal/mol): -1571.116246115
Atomization free energy at 298.15 K (kcal/mol): -1449.072020705