Molecule SMILES: OC12CC(=O)C3C1CC23
Rotational constants A, B, C (GHz): 3.19941, 1.63664, 1.25292
Dipole moment mu (Debye): 2.553
Isotropic polarizability alpha (Bohr^3): 72.25
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 984.8778
Zero-point vibrational energy (Hartree): 0.136942
Internal energy at 0 K (Hartree): -421.806289
Internal energy at 298.15 K (Hartree): -421.799283
Enthalpy at 298.15 K (Hartree): -421.798339
Free energy at 298.15 K (Hartree): -421.837407
Heat capacity at 298.15 K (cal/mol K): 28.706
Atomization energy at 0 K (kcal/mol): -1724.107960387
Atomization energy at 298.15 K (kcal/mol): -1734.8214215441
Atomization enthalpy at 298.15 K (kcal/mol): -1744.304337552
Atomization free energy at 298.15 K (kcal/mol): -1607.494825372