Molecule SMILES: CC1(O)CCNC(=O)C1
Rotational constants A, B, C (GHz): 2.55945, 1.40047, 1.12061
Dipole moment mu (Debye): 3.2333
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1158.2279
Zero-point vibrational energy (Hartree): 0.17174
Internal energy at 0 K (Hartree): -440.341446
Internal energy at 298.15 K (Hartree): -440.332524
Enthalpy at 298.15 K (Hartree): -440.33158
Free energy at 298.15 K (Hartree): -440.374639
Heat capacity at 298.15 K (cal/mol K): 34.66
Atomization energy at 0 K (kcal/mol): -1910.6343831281
Atomization energy at 298.15 K (kcal/mol): -1922.810567764
Atomization enthalpy at 298.15 K (kcal/mol): -1934.072471787
Atomization free energy at 298.15 K (kcal/mol): -1774.9587797111