Molecule SMILES: C(COC=O)C(=O)C=O
Rotational constants A, B, C (GHz): 6.73606, 0.54479, 0.51894
Dipole moment mu (Debye): 1.2219
Isotropic polarizability alpha (Bohr^3): 64.81
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.1093
HOMO-LUMO gap (Hartree): 0.156
Electronic spatial extent r2 (Bohr^2): 1951.5078
Zero-point vibrational energy (Hartree): 0.108144
Internal energy at 0 K (Hartree): -494.92633
Internal energy at 298.15 K (Hartree): -494.916541
Enthalpy at 298.15 K (Hartree): -494.915597
Free energy at 298.15 K (Hartree): -494.963768
Heat capacity at 298.15 K (cal/mol K): 31.506
Atomization energy at 0 K (kcal/mol): -1526.4256826441
Atomization energy at 298.15 K (kcal/mol): -1533.6144257481
Atomization enthalpy at 298.15 K (kcal/mol): -1541.9113497461
Atomization free energy at 298.15 K (kcal/mol): -1426.6373189371