Molecule SMILES: OC1CNC(=O)C11CC1
Rotational constants A, B, C (GHz): 2.27003, 1.85106, 1.1413
Dipole moment mu (Debye): 4.2745
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1064.3855
Zero-point vibrational energy (Hartree): 0.148821
Internal energy at 0 K (Hartree): -439.116967
Internal energy at 298.15 K (Hartree): -439.108604
Enthalpy at 298.15 K (Hartree): -439.10766
Free energy at 298.15 K (Hartree): -439.149917
Heat capacity at 298.15 K (cal/mol K): 31.88
Atomization energy at 0 K (kcal/mol): -1770.114410231
Atomization energy at 298.15 K (kcal/mol): -1780.86426691
Atomization enthalpy at 298.15 K (kcal/mol): -1790.940178923
Atomization free energy at 298.15 K (kcal/mol): -1647.657283899