Molecule SMILES: CCC1CNC(=O)C1C
Rotational constants A, B, C (GHz): 3.08194, 1.09652, 0.89112
Dipole moment mu (Debye): 3.7841
Isotropic polarizability alpha (Bohr^3): 82.03
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1372.0139
Zero-point vibrational energy (Hartree): 0.195204
Internal energy at 0 K (Hartree): -404.408675
Internal energy at 298.15 K (Hartree): -404.399074
Enthalpy at 298.15 K (Hartree): -404.39813
Free energy at 298.15 K (Hartree): -404.443155
Heat capacity at 298.15 K (cal/mol K): 35.85
Atomization energy at 0 K (kcal/mol): -2089.1544185381
Atomization energy at 298.15 K (kcal/mol): -2102.68225756
Atomization enthalpy at 298.15 K (kcal/mol): -2115.130153593
Atomization free energy at 298.15 K (kcal/mol): -1941.171481104