Molecule SMILES: OC12CC(O)(C1)C2C=O
Rotational constants A, B, C (GHz): 2.01963, 1.65604, 1.09144
Dipole moment mu (Debye): 5.4368
Isotropic polarizability alpha (Bohr^3): 69.91
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1115.6055
Zero-point vibrational energy (Hartree): 0.133679
Internal energy at 0 K (Hartree): -458.912416
Internal energy at 298.15 K (Hartree): -458.903747
Enthalpy at 298.15 K (Hartree): -458.902803
Free energy at 298.15 K (Hartree): -458.945708
Heat capacity at 298.15 K (cal/mol K): 32.8
Atomization energy at 0 K (kcal/mol): -1654.0277552671
Atomization energy at 298.15 K (kcal/mol): -1663.6970414481
Atomization enthalpy at 298.15 K (kcal/mol): -1673.1799574561
Atomization free energy at 298.15 K (kcal/mol): -1538.522801146