Molecule SMILES: OCC1CC11CC(=O)N1
Rotational constants A, B, C (GHz): 2.97588, 1.09154, 0.91388
Dipole moment mu (Debye): 4.6309
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1289.876
Zero-point vibrational energy (Hartree): 0.146558
Internal energy at 0 K (Hartree): -439.08135
Internal energy at 298.15 K (Hartree): -439.072329
Enthalpy at 298.15 K (Hartree): -439.071385
Free energy at 298.15 K (Hartree): -439.115613
Heat capacity at 298.15 K (cal/mol K): 33.332
Atomization energy at 0 K (kcal/mol): -1747.7644221781
Atomization energy at 298.15 K (kcal/mol): -1758.1013779351
Atomization enthalpy at 298.15 K (kcal/mol): -1768.177289948
Atomization free energy at 298.15 K (kcal/mol): -1626.131215163