Molecule SMILES: CCC(=O)NCCCO
Rotational constants A, B, C (GHz): 4.6738, 0.51952, 0.51518
Dipole moment mu (Debye): 2.9131
Isotropic polarizability alpha (Bohr^3): 81.23
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 2227.9706
Zero-point vibrational energy (Hartree): 0.192298
Internal energy at 0 K (Hartree): -441.519922
Internal energy at 298.15 K (Hartree): -441.508473
Enthalpy at 298.15 K (Hartree): -441.507528
Free energy at 298.15 K (Hartree): -441.559249
Heat capacity at 298.15 K (cal/mol K): 39.038
Atomization energy at 0 K (kcal/mol): -2022.2870594981
Atomization energy at 298.15 K (kcal/mol): -2034.654634379
Atomization enthalpy at 298.15 K (kcal/mol): -2047.101902903
Atomization free energy at 298.15 K (kcal/mol): -1877.0896345151