Molecule SMILES: CC(=O)C12CCC1O2
Rotational constants A, B, C (GHz): 3.98071, 1.7498, 1.37282
Dipole moment mu (Debye): 2.1892
Isotropic polarizability alpha (Bohr^3): 65.94
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 911.2866
Zero-point vibrational energy (Hartree): 0.128682
Internal energy at 0 K (Hartree): -383.725313
Internal energy at 298.15 K (Hartree): -383.717564
Enthalpy at 298.15 K (Hartree): -383.71662
Free energy at 298.15 K (Hartree): -383.757679
Heat capacity at 298.15 K (cal/mol K): 28.249
Atomization energy at 0 K (kcal/mol): -1577.1428425511
Atomization energy at 298.15 K (kcal/mol): -1586.500884268
Atomization enthalpy at 298.15 K (kcal/mol): -1595.39143178
Atomization free energy at 298.15 K (kcal/mol): -1470.439957173