Molecule SMILES: CC12OC(C1CO)C2=O
Rotational constants A, B, C (GHz): 2.84236, 1.22018, 1.02306
Dipole moment mu (Debye): 1.6621
Isotropic polarizability alpha (Bohr^3): 69.59
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 1190.064
Zero-point vibrational energy (Hartree): 0.133265
Internal energy at 0 K (Hartree): -458.90167
Internal energy at 298.15 K (Hartree): -458.892687
Enthalpy at 298.15 K (Hartree): -458.891742
Free energy at 298.15 K (Hartree): -458.935547
Heat capacity at 298.15 K (cal/mol K): 32.651
Atomization energy at 0 K (kcal/mol): -1647.2845435531
Atomization energy at 298.15 K (kcal/mol): -1656.7567919081
Atomization enthalpy at 298.15 K (kcal/mol): -1666.239080407
Atomization free energy at 298.15 K (kcal/mol): -1532.146682197