Molecule SMILES: OC1(COC1=O)C=O
Rotational constants A, B, C (GHz): 3.36339, 1.73784, 1.5746
Dipole moment mu (Debye): 3.3609
Isotropic polarizability alpha (Bohr^3): 51.93
HOMO energy (Hartree): -0.2787
LUMO energy (Hartree): -0.0694
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 820.5579
Zero-point vibrational energy (Hartree): 0.082255
Internal energy at 0 K (Hartree): -455.634308
Internal energy at 298.15 K (Hartree): -455.627177
Enthalpy at 298.15 K (Hartree): -455.626233
Free energy at 298.15 K (Hartree): -455.665966
Heat capacity at 298.15 K (cal/mol K): 25.266
Atomization energy at 0 K (kcal/mol): -1247.369920308
Atomization energy at 298.15 K (kcal/mol): -1253.560296593
Atomization enthalpy at 298.15 K (kcal/mol): -1260.0788600851
Atomization free energy at 298.15 K (kcal/mol): -1166.4526347581