Molecule SMILES: C(C=O)OCC(=O)C=O
Rotational constants A, B, C (GHz): 3.69102, 0.86586, 0.7425
Dipole moment mu (Debye): 2.3852
Isotropic polarizability alpha (Bohr^3): 63.85
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.1131
HOMO-LUMO gap (Hartree): 0.1334
Electronic spatial extent r2 (Bohr^2): 1442.0437
Zero-point vibrational energy (Hartree): 0.107491
Internal energy at 0 K (Hartree): -494.899039
Internal energy at 298.15 K (Hartree): -494.889433
Enthalpy at 298.15 K (Hartree): -494.888489
Free energy at 298.15 K (Hartree): -494.93541
Heat capacity at 298.15 K (cal/mol K): 31.818
Atomization energy at 0 K (kcal/mol): -1509.3003345251
Atomization energy at 298.15 K (kcal/mol): -1516.603911776
Atomization enthalpy at 298.15 K (kcal/mol): -1524.900835774
Atomization free energy at 298.15 K (kcal/mol): -1408.842418715