Molecule SMILES: CCCCC(=O)CC
Rotational constants A, B, C (GHz): 7.19162, 0.70258, 0.65545
Dipole moment mu (Debye): 2.4608
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 1790.5537
Zero-point vibrational energy (Hartree): 0.197376
Internal energy at 0 K (Hartree): -350.24362
Internal energy at 298.15 K (Hartree): -350.233041
Enthalpy at 298.15 K (Hartree): -350.232097
Free energy at 298.15 K (Hartree): -350.280757
Heat capacity at 298.15 K (cal/mol K): 36.285
Atomization energy at 0 K (kcal/mol): -2038.0331428351
Atomization energy at 298.15 K (kcal/mol): -2050.9472780551
Atomization enthalpy at 298.15 K (kcal/mol): -2063.395801597
Atomization free energy at 298.15 K (kcal/mol): -1894.4672412521