Molecule SMILES: C1C(CO1)CCC(=O)N
Rotational constants A, B, C (GHz): 4.74976, 0.65371, 0.6002
Dipole moment mu (Debye): 3.7276
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1812.4494
Zero-point vibrational energy (Hartree): 0.170039
Internal energy at 0 K (Hartree): -440.298572
Internal energy at 298.15 K (Hartree): -440.288425
Enthalpy at 298.15 K (Hartree): -440.287481
Free energy at 298.15 K (Hartree): -440.336432
Heat capacity at 298.15 K (cal/mol K): 34.727
Atomization energy at 0 K (kcal/mol): -1883.730562262
Atomization energy at 298.15 K (kcal/mol): -1895.138048373
Atomization enthalpy at 298.15 K (kcal/mol): -1906.399952396
Atomization free energy at 298.15 K (kcal/mol): -1750.9835433481