Molecule SMILES: OC1(CC1OC=O)C=O
Rotational constants A, B, C (GHz): 3.0802, 1.05753, 0.91847
Dipole moment mu (Debye): 4.2374
Isotropic polarizability alpha (Bohr^3): 65.44
HOMO energy (Hartree): -0.2682
LUMO energy (Hartree): -0.0536
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1245.9423
Zero-point vibrational energy (Hartree): 0.109185
Internal energy at 0 K (Hartree): -494.90486
Internal energy at 298.15 K (Hartree): -494.896086
Enthalpy at 298.15 K (Hartree): -494.895142
Free energy at 298.15 K (Hartree): -494.938844
Heat capacity at 298.15 K (cal/mol K): 31.28
Atomization energy at 0 K (kcal/mol): -1512.9530644141
Atomization energy at 298.15 K (kcal/mol): -1520.7787291531
Atomization enthalpy at 298.15 K (kcal/mol): -1529.0756531511
Atomization free energy at 298.15 K (kcal/mol): -1410.9972846211