Molecule SMILES: CC(C=O)C1CCC1
Rotational constants A, B, C (GHz): 3.28914, 1.39034, 1.04899
Dipole moment mu (Debye): 2.7436
Isotropic polarizability alpha (Bohr^3): 75.84
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1153.249
Zero-point vibrational energy (Hartree): 0.175852
Internal energy at 0 K (Hartree): -349.008917
Internal energy at 298.15 K (Hartree): -349.000036
Enthalpy at 298.15 K (Hartree): -348.999092
Free energy at 298.15 K (Hartree): -349.043158
Heat capacity at 298.15 K (cal/mol K): 31.912
Atomization energy at 0 K (kcal/mol): -1891.097517922
Atomization energy at 298.15 K (kcal/mol): -1903.3000579361
Atomization enthalpy at 298.15 K (kcal/mol): -1914.562589468
Atomization free energy at 298.15 K (kcal/mol): -1759.085312047