Molecule SMILES: C(CO)C(=O)COC=O
Rotational constants A, B, C (GHz): 6.08747, 0.60715, 0.56653
Dipole moment mu (Debye): 5.0325
Isotropic polarizability alpha (Bohr^3): 67.15
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1855.534
Zero-point vibrational energy (Hartree): 0.132222
Internal energy at 0 K (Hartree): -496.124517
Internal energy at 298.15 K (Hartree): -496.11435
Enthalpy at 298.15 K (Hartree): -496.113406
Free energy at 298.15 K (Hartree): -496.161393
Heat capacity at 298.15 K (cal/mol K): 33.949
Atomization energy at 0 K (kcal/mol): -1650.4471889131
Atomization energy at 298.15 K (kcal/mol): -1659.175839103
Atomization enthalpy at 298.15 K (kcal/mol): -1668.6587551111
Atomization free energy at 298.15 K (kcal/mol): -1536.935203376