Molecule SMILES: OC(C=O)C(C=O)C=O
Rotational constants A, B, C (GHz): 2.92354, 1.1675, 0.94734
Dipole moment mu (Debye): 2.9742
Isotropic polarizability alpha (Bohr^3): 63.68
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): -0.0546
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1195.0537
Zero-point vibrational energy (Hartree): 0.107576
Internal energy at 0 K (Hartree): -494.914116
Internal energy at 298.15 K (Hartree): -494.90466
Enthalpy at 298.15 K (Hartree): -494.903715
Free energy at 298.15 K (Hartree): -494.949388
Heat capacity at 298.15 K (cal/mol K): 32.047
Atomization energy at 0 K (kcal/mol): -1518.7612877181
Atomization energy at 298.15 K (kcal/mol): -1526.158991319
Atomization enthalpy at 298.15 K (kcal/mol): -1534.455287808
Atomization free energy at 298.15 K (kcal/mol): -1417.6137395171