Molecule SMILES: O=C1C2CCC1O2
Rotational constants A, B, C (GHz): 4.72941, 2.693, 2.68437
Dipole moment mu (Debye): 2.5516
Isotropic polarizability alpha (Bohr^3): 53.1
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 579.87
Zero-point vibrational energy (Hartree): 0.103121
Internal energy at 0 K (Hartree): -344.440744
Internal energy at 298.15 K (Hartree): -344.435338
Enthalpy at 298.15 K (Hartree): -344.434394
Free energy at 298.15 K (Hartree): -344.469853
Heat capacity at 298.15 K (cal/mol K): 20.729
Atomization energy at 0 K (kcal/mol): -1302.763904792
Atomization energy at 298.15 K (kcal/mol): -1310.925914355
Atomization enthalpy at 298.15 K (kcal/mol): -1318.038101361
Atomization free energy at 298.15 K (kcal/mol): -1216.515302778