Molecule SMILES: CC(COC=O)OC=O
Rotational constants A, B, C (GHz): 2.23093, 0.99711, 0.78497
Dipole moment mu (Debye): 5.7689
Isotropic polarizability alpha (Bohr^3): 67.7
HOMO energy (Hartree): -0.2835
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1447.6352
Zero-point vibrational energy (Hartree): 0.132512
Internal energy at 0 K (Hartree): -496.142701
Internal energy at 298.15 K (Hartree): -496.132764
Enthalpy at 298.15 K (Hartree): -496.13182
Free energy at 298.15 K (Hartree): -496.179543
Heat capacity at 298.15 K (cal/mol K): 33.148
Atomization energy at 0 K (kcal/mol): -1661.8578125691
Atomization energy at 298.15 K (kcal/mol): -1670.730789829
Atomization enthalpy at 298.15 K (kcal/mol): -1680.213705837
Atomization free energy at 298.15 K (kcal/mol): -1548.324491726