Molecule SMILES: OC1CC(=O)OC1C=O
Rotational constants A, B, C (GHz): 2.8012, 1.37077, 1.10244
Dipole moment mu (Debye): 1.8155
Isotropic polarizability alpha (Bohr^3): 61.15
HOMO energy (Hartree): -0.2721
LUMO energy (Hartree): -0.067
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 1075.1693
Zero-point vibrational energy (Hartree): 0.111767
Internal energy at 0 K (Hartree): -494.944538
Internal energy at 298.15 K (Hartree): -494.936575
Enthalpy at 298.15 K (Hartree): -494.935631
Free energy at 298.15 K (Hartree): -494.97778
Heat capacity at 298.15 K (cal/mol K): 29.143
Atomization energy at 0 K (kcal/mol): -1537.8513665161
Atomization energy at 298.15 K (kcal/mol): -1546.1859410541
Atomization enthalpy at 298.15 K (kcal/mol): -1554.4828650521
Atomization free energy at 298.15 K (kcal/mol): -1435.429975045