Molecule SMILES: O=C1C2C3OC2C3C1=O
Rotational constants A, B, C (GHz): 3.33365, 1.65401, 1.24987
Dipole moment mu (Debye): 2.7821
Isotropic polarizability alpha (Bohr^3): 62.27
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0909
HOMO-LUMO gap (Hartree): 0.1518
Electronic spatial extent r2 (Bohr^2): 926.1173
Zero-point vibrational energy (Hartree): 0.089225
Internal energy at 0 K (Hartree): -456.513638
Internal energy at 298.15 K (Hartree): -456.50727
Enthalpy at 298.15 K (Hartree): -456.506326
Free energy at 298.15 K (Hartree): -456.544567
Heat capacity at 298.15 K (cal/mol K): 24.782
Atomization energy at 0 K (kcal/mol): -1404.4762110931
Atomization energy at 298.15 K (kcal/mol): -1412.0351845071
Atomization enthalpy at 298.15 K (kcal/mol): -1419.1461164951
Atomization free energy at 298.15 K (kcal/mol): -1314.230376749