Molecule SMILES: CCC1CC(C)C1=O
Rotational constants A, B, C (GHz): 3.78359, 1.35815, 1.10603
Dipole moment mu (Debye): 2.5489
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1149.84
Zero-point vibrational energy (Hartree): 0.175632
Internal energy at 0 K (Hartree): -349.027697
Internal energy at 298.15 K (Hartree): -349.018641
Enthalpy at 298.15 K (Hartree): -349.017697
Free energy at 298.15 K (Hartree): -349.061576
Heat capacity at 298.15 K (cal/mol K): 32.8
Atomization energy at 0 K (kcal/mol): -1902.882136942
Atomization energy at 298.15 K (kcal/mol): -1914.9748628811
Atomization enthalpy at 298.15 K (kcal/mol): -1926.237394413
Atomization free energy at 298.15 K (kcal/mol): -1770.6427728091