Molecule SMILES: CCCC(=O)CC1CC1
Rotational constants A, B, C (GHz): 3.18584, 0.73143, 0.65002
Dipole moment mu (Debye): 2.3901
Isotropic polarizability alpha (Bohr^3): 86.74
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1841.6899
Zero-point vibrational energy (Hartree): 0.203722
Internal energy at 0 K (Hartree): -388.305664
Internal energy at 298.15 K (Hartree): -388.295044
Enthalpy at 298.15 K (Hartree): -388.2941
Free energy at 298.15 K (Hartree): -388.344036
Heat capacity at 298.15 K (cal/mol K): 37.762
Atomization energy at 0 K (kcal/mol): -2173.118260283
Atomization energy at 298.15 K (kcal/mol): -2186.8958478871
Atomization enthalpy at 298.15 K (kcal/mol): -2199.936739925
Atomization free energy at 298.15 K (kcal/mol): -2021.2002139101