Molecule SMILES: NC(=O)C1CCC(=O)N1
Rotational constants A, B, C (GHz): 3.5125, 1.11193, 0.89061
Dipole moment mu (Debye): 6.3547
Isotropic polarizability alpha (Bohr^3): 69.26
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 1258.2957
Zero-point vibrational energy (Hartree): 0.13704
Internal energy at 0 K (Hartree): -455.22879
Internal energy at 298.15 K (Hartree): -455.219921
Enthalpy at 298.15 K (Hartree): -455.218977
Free energy at 298.15 K (Hartree): -455.263272
Heat capacity at 298.15 K (cal/mol K): 32.071
Atomization energy at 0 K (kcal/mol): -1691.6801777941
Atomization energy at 298.15 K (kcal/mol): -1701.2233346661
Atomization enthalpy at 298.15 K (kcal/mol): -1710.706250674
Atomization free energy at 298.15 K (kcal/mol): -1576.561769217