Molecule SMILES: CC1=CCCCC(=O)C1
Rotational constants A, B, C (GHz): 2.01544, 1.6725, 1.03862
Dipole moment mu (Debye): 2.6538
Isotropic polarizability alpha (Bohr^3): 85.11
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1217.1713
Zero-point vibrational energy (Hartree): 0.183428
Internal energy at 0 K (Hartree): -387.131474
Internal energy at 298.15 K (Hartree): -387.122667
Enthalpy at 298.15 K (Hartree): -387.121723
Free energy at 298.15 K (Hartree): -387.164915
Heat capacity at 298.15 K (cal/mol K): 33.864
Atomization energy at 0 K (kcal/mol): -2064.1550874871
Atomization energy at 298.15 K (kcal/mol): -2077.2932434201
Atomization enthalpy at 298.15 K (kcal/mol): -2089.148143448
Atomization free energy at 298.15 K (kcal/mol): -1922.5137560071