Molecule SMILES: COC(CO)(C=O)C=O
Rotational constants A, B, C (GHz): 1.90048, 1.40206, 1.26363
Dipole moment mu (Debye): 3.3381
Isotropic polarizability alpha (Bohr^3): 65.44
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0447
HOMO-LUMO gap (Hartree): 0.1959
Electronic spatial extent r2 (Bohr^2): 1132.5856
Zero-point vibrational energy (Hartree): 0.130237
Internal energy at 0 K (Hartree): -496.082203
Internal energy at 298.15 K (Hartree): -496.071449
Enthalpy at 298.15 K (Hartree): -496.070505
Free energy at 298.15 K (Hartree): -496.119293
Heat capacity at 298.15 K (cal/mol K): 35.711
Atomization energy at 0 K (kcal/mol): -1623.8947730871
Atomization energy at 298.15 K (kcal/mol): -1632.255075494
Atomization enthalpy at 298.15 K (kcal/mol): -1641.7379915021
Atomization free energy at 298.15 K (kcal/mol): -1510.517074476