Molecule SMILES: COC(C=O)(C=O)C=O
Rotational constants A, B, C (GHz): 1.8863, 1.59689, 1.17764
Dipole moment mu (Debye): 0.1097
Isotropic polarizability alpha (Bohr^3): 65.22
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0713
HOMO-LUMO gap (Hartree): 0.185
Electronic spatial extent r2 (Bohr^2): 1094.3115
Zero-point vibrational energy (Hartree): 0.106634
Internal energy at 0 K (Hartree): -494.894425
Internal energy at 298.15 K (Hartree): -494.884502
Enthalpy at 298.15 K (Hartree): -494.883558
Free energy at 298.15 K (Hartree): -494.92995
Heat capacity at 298.15 K (cal/mol K): 33.111
Atomization energy at 0 K (kcal/mol): -1506.4050079991
Atomization energy at 298.15 K (kcal/mol): -1513.509664897
Atomization enthalpy at 298.15 K (kcal/mol): -1521.8065888951
Atomization free energy at 298.15 K (kcal/mol): -1405.416219575