Molecule SMILES: O=C1C2C3OC(=O)C1C23
Rotational constants A, B, C (GHz): 2.80945, 1.9225, 1.40541
Dipole moment mu (Debye): 5.1631
Isotropic polarizability alpha (Bohr^3): 61.68
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 875.5414
Zero-point vibrational energy (Hartree): 0.090175
Internal energy at 0 K (Hartree): -456.583853
Internal energy at 298.15 K (Hartree): -456.577646
Enthalpy at 298.15 K (Hartree): -456.576701
Free energy at 298.15 K (Hartree): -456.614615
Heat capacity at 298.15 K (cal/mol K): 24.405
Atomization energy at 0 K (kcal/mol): -1448.5367555281
Atomization energy at 298.15 K (kcal/mol): -1456.1967578911
Atomization enthalpy at 298.15 K (kcal/mol): -1463.3070623701
Atomization free energy at 298.15 K (kcal/mol): -1358.186127181