Molecule SMILES: C(COC(=O)C=O)C=O
Rotational constants A, B, C (GHz): 4.59983, 0.62594, 0.5609
Dipole moment mu (Debye): 1.4273
Isotropic polarizability alpha (Bohr^3): 64.79
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): -0.0935
HOMO-LUMO gap (Hartree): 0.1729
Electronic spatial extent r2 (Bohr^2): 1823.6758
Zero-point vibrational energy (Hartree): 0.108434
Internal energy at 0 K (Hartree): -494.93199
Internal energy at 298.15 K (Hartree): -494.922239
Enthalpy at 298.15 K (Hartree): -494.921295
Free energy at 298.15 K (Hartree): -494.969266
Heat capacity at 298.15 K (cal/mol K): 31.369
Atomization energy at 0 K (kcal/mol): -1529.9773835841
Atomization energy at 298.15 K (kcal/mol): -1537.18997203
Atomization enthalpy at 298.15 K (kcal/mol): -1545.486896028
Atomization free energy at 298.15 K (kcal/mol): -1430.087363419