Molecule SMILES: OC(C=O)C1COCO1
Rotational constants A, B, C (GHz): 3.60529, 1.07615, 0.89704
Dipole moment mu (Debye): 1.7665
Isotropic polarizability alpha (Bohr^3): 65.16
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): -0.0397
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1257.4929
Zero-point vibrational energy (Hartree): 0.135139
Internal energy at 0 K (Hartree): -496.099257
Internal energy at 298.15 K (Hartree): -496.090708
Enthalpy at 298.15 K (Hartree): -496.089763
Free energy at 298.15 K (Hartree): -496.133341
Heat capacity at 298.15 K (cal/mol K): 30.492
Atomization energy at 0 K (kcal/mol): -1634.5963115731
Atomization energy at 298.15 K (kcal/mol): -1644.340271325
Atomization enthalpy at 298.15 K (kcal/mol): -1653.822559824
Atomization free energy at 298.15 K (kcal/mol): -1519.3323209081