Molecule SMILES: CC(=O)c1conn1
Rotational constants A, B, C (GHz): 4.98243, 1.59732, 1.2186
Dipole moment mu (Debye): 0.5439
Isotropic polarizability alpha (Bohr^3): 57.84
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): -0.0667
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 903.3615
Zero-point vibrational energy (Hartree): 0.082256
Internal energy at 0 K (Hartree): -414.657292
Internal energy at 298.15 K (Hartree): -414.65016
Enthalpy at 298.15 K (Hartree): -414.649216
Free energy at 298.15 K (Hartree): -414.68921
Heat capacity at 298.15 K (cal/mol K): 24.69
Atomization energy at 0 K (kcal/mol): -1237.593330088
Atomization energy at 298.15 K (kcal/mol): -1243.783078864
Atomization enthalpy at 298.15 K (kcal/mol): -1250.301642356
Atomization free energy at 298.15 K (kcal/mol): -1156.7350303841