Molecule SMILES: COC(C=O)C(=O)OC
Rotational constants A, B, C (GHz): 1.78764, 1.45246, 0.95976
Dipole moment mu (Debye): 2.3328
Isotropic polarizability alpha (Bohr^3): 66.63
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1277.9157
Zero-point vibrational energy (Hartree): 0.131456
Internal energy at 0 K (Hartree): -496.114642
Internal energy at 298.15 K (Hartree): -496.104034
Enthalpy at 298.15 K (Hartree): -496.10309
Free energy at 298.15 K (Hartree): -496.152893
Heat capacity at 298.15 K (cal/mol K): 34.323
Atomization energy at 0 K (kcal/mol): -1644.2505375381
Atomization energy at 298.15 K (kcal/mol): -1652.702456259
Atomization enthalpy at 298.15 K (kcal/mol): -1662.185372267
Atomization free energy at 298.15 K (kcal/mol): -1531.601376876