Molecule SMILES: CC(C=O)C1CC(=O)C1
Rotational constants A, B, C (GHz): 3.05611, 0.96289, 0.77389
Dipole moment mu (Debye): 3.3147
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1442.1036
Zero-point vibrational energy (Hartree): 0.155916
Internal energy at 0 K (Hartree): -423.046949
Internal energy at 298.15 K (Hartree): -423.03734
Enthalpy at 298.15 K (Hartree): -423.036396
Free energy at 298.15 K (Hartree): -423.082804
Heat capacity at 298.15 K (cal/mol K): 34.237
Atomization energy at 0 K (kcal/mol): -1874.7816564131
Atomization energy at 298.15 K (kcal/mol): -1885.638817131
Atomization enthalpy at 298.15 K (kcal/mol): -1896.307725149
Atomization free energy at 298.15 K (kcal/mol): -1747.770069759