Molecule SMILES: CCNC(=O)N1CC1
Rotational constants A, B, C (GHz): 5.45699, 1.12114, 1.02955
Dipole moment mu (Debye): 2.8319
Isotropic polarizability alpha (Bohr^3): 70.33
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0402
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 1195.758
Zero-point vibrational energy (Hartree): 0.153657
Internal energy at 0 K (Hartree): -381.134145
Internal energy at 298.15 K (Hartree): -381.125243
Enthalpy at 298.15 K (Hartree): -381.124299
Free energy at 298.15 K (Hartree): -381.169273
Heat capacity at 298.15 K (cal/mol K): 31.018
Atomization energy at 0 K (kcal/mol): -1672.470872286
Atomization energy at 298.15 K (kcal/mol): -1682.881874105
Atomization enthalpy at 298.15 K (kcal/mol): -1692.958413627
Atomization free energy at 298.15 K (kcal/mol): -1553.770014828