Molecule SMILES: CCCCCC(=O)C
Rotational constants A, B, C (GHz): 6.99289, 0.64447, 0.60318
Dipole moment mu (Debye): 2.5125
Isotropic polarizability alpha (Bohr^3): 79.84
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1899.8104
Zero-point vibrational energy (Hartree): 0.197116
Internal energy at 0 K (Hartree): -350.243088
Internal energy at 298.15 K (Hartree): -350.232447
Enthalpy at 298.15 K (Hartree): -350.231503
Free energy at 298.15 K (Hartree): -350.280639
Heat capacity at 298.15 K (cal/mol K): 36.322
Atomization energy at 0 K (kcal/mol): -2037.6993080471
Atomization energy at 298.15 K (kcal/mol): -2050.574537709
Atomization enthalpy at 298.15 K (kcal/mol): -2063.023061251
Atomization free energy at 298.15 K (kcal/mol): -1894.3931951901