Molecule SMILES: C(C(C=O)C=O)OC=O
Rotational constants A, B, C (GHz): 2.57182, 0.86984, 0.67591
Dipole moment mu (Debye): 1.9733
Isotropic polarizability alpha (Bohr^3): 64.88
HOMO energy (Hartree): -0.273
LUMO energy (Hartree): -0.0659
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 1545.1062
Zero-point vibrational energy (Hartree): 0.108036
Internal energy at 0 K (Hartree): -494.927137
Internal energy at 298.15 K (Hartree): -494.917388
Enthalpy at 298.15 K (Hartree): -494.916444
Free energy at 298.15 K (Hartree): -494.964339
Heat capacity at 298.15 K (cal/mol K): 31.43
Atomization energy at 0 K (kcal/mol): -1526.9320824071
Atomization energy at 298.15 K (kcal/mol): -1534.1459258711
Atomization enthalpy at 298.15 K (kcal/mol): -1542.4428498691
Atomization free energy at 298.15 K (kcal/mol): -1426.9956265761