Molecule SMILES: O=CC(=O)C12CCC1O2
Rotational constants A, B, C (GHz): 2.74285, 1.47911, 1.05651
Dipole moment mu (Debye): 2.1475
Isotropic polarizability alpha (Bohr^3): 68.16
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.1024
HOMO-LUMO gap (Hartree): 0.1539
Electronic spatial extent r2 (Bohr^2): 1093.5566
Zero-point vibrational energy (Hartree): 0.110265
Internal energy at 0 K (Hartree): -457.733539
Internal energy at 298.15 K (Hartree): -457.725387
Enthalpy at 298.15 K (Hartree): -457.724443
Free energy at 298.15 K (Hartree): -457.767409
Heat capacity at 298.15 K (cal/mol K): 29.098
Atomization energy at 0 K (kcal/mol): -1542.1234477881
Atomization energy at 298.15 K (kcal/mol): -1550.3400506341
Atomization enthalpy at 298.15 K (kcal/mol): -1558.636974632
Atomization free energy at 298.15 K (kcal/mol): -1440.352155641