Molecule SMILES: C(COC(=O)C=O)O
Rotational constants A, B, C (GHz): 3.52934, 1.2077, 0.94277
Dipole moment mu (Debye): 1.2593
Isotropic polarizability alpha (Bohr^3): 55.81
HOMO energy (Hartree): -0.2727
LUMO energy (Hartree): -0.0918
HOMO-LUMO gap (Hartree): 0.1809
Electronic spatial extent r2 (Bohr^2): 1164.7128
Zero-point vibrational energy (Hartree): 0.104596
Internal energy at 0 K (Hartree): -456.834334
Internal energy at 298.15 K (Hartree): -456.825696
Enthalpy at 298.15 K (Hartree): -456.824752
Free energy at 298.15 K (Hartree): -456.869093
Heat capacity at 298.15 K (cal/mol K): 28.619
Atomization energy at 0 K (kcal/mol): -1372.5454156281
Atomization energy at 298.15 K (kcal/mol): -1379.567241338
Atomization enthalpy at 298.15 K (kcal/mol): -1387.27179684
Atomization free energy at 298.15 K (kcal/mol): -1280.203073715