Molecule SMILES: CC(C=O)C1CCCC1
Rotational constants A, B, C (GHz): 2.79907, 1.03529, 0.80765
Dipole moment mu (Debye): 2.8078
Isotropic polarizability alpha (Bohr^3): 86.02
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1473.5788
Zero-point vibrational energy (Hartree): 0.205703
Internal energy at 0 K (Hartree): -388.32343
Internal energy at 298.15 K (Hartree): -388.313563
Enthalpy at 298.15 K (Hartree): -388.312619
Free energy at 298.15 K (Hartree): -388.359388
Heat capacity at 298.15 K (cal/mol K): 35.874
Atomization energy at 0 K (kcal/mol): -2184.266585177
Atomization energy at 298.15 K (kcal/mol): -2198.516687058
Atomization enthalpy at 298.15 K (kcal/mol): -2211.557579096
Atomization free energy at 298.15 K (kcal/mol): -2030.833732078