Molecule SMILES: CC(=O)NCCCCO
Rotational constants A, B, C (GHz): 5.17656, 0.49123, 0.48087
Dipole moment mu (Debye): 3.8018
Isotropic polarizability alpha (Bohr^3): 80.92
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 2312.5138
Zero-point vibrational energy (Hartree): 0.191938
Internal energy at 0 K (Hartree): -441.520178
Internal energy at 298.15 K (Hartree): -441.508526
Enthalpy at 298.15 K (Hartree): -441.507582
Free energy at 298.15 K (Hartree): -441.560229
Heat capacity at 298.15 K (cal/mol K): 39.206
Atomization energy at 0 K (kcal/mol): -2022.447701802
Atomization energy at 298.15 K (kcal/mol): -2034.6878923561
Atomization enthalpy at 298.15 K (kcal/mol): -2047.135788389
Atomization free energy at 298.15 K (kcal/mol): -1877.704593335