Molecule SMILES: OCC1CCCC(=O)N1
Rotational constants A, B, C (GHz): 2.47185, 1.24922, 0.87428
Dipole moment mu (Debye): 4.8151
Isotropic polarizability alpha (Bohr^3): 76.46
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 1324.3649
Zero-point vibrational energy (Hartree): 0.172844
Internal energy at 0 K (Hartree): -440.335319
Internal energy at 298.15 K (Hartree): -440.32643
Enthalpy at 298.15 K (Hartree): -440.325485
Free energy at 298.15 K (Hartree): -440.369196
Heat capacity at 298.15 K (cal/mol K): 33.399
Atomization energy at 0 K (kcal/mol): -1906.7896354851
Atomization energy at 298.15 K (kcal/mol): -1918.9865279181
Atomization enthalpy at 298.15 K (kcal/mol): -1930.247804432
Atomization free energy at 298.15 K (kcal/mol): -1771.5432482241