Molecule SMILES: CC1NCC(=O)C11CO1
Rotational constants A, B, C (GHz): 2.1258, 1.81652, 1.24908
Dipole moment mu (Debye): 2.3067
Isotropic polarizability alpha (Bohr^3): 71.36
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.1833
Electronic spatial extent r2 (Bohr^2): 1055.0725
Zero-point vibrational energy (Hartree): 0.147495
Internal energy at 0 K (Hartree): -439.075765
Internal energy at 298.15 K (Hartree): -439.067363
Enthalpy at 298.15 K (Hartree): -439.066419
Free energy at 298.15 K (Hartree): -439.108902
Heat capacity at 298.15 K (cal/mol K): 31.649
Atomization energy at 0 K (kcal/mol): -1744.259784413
Atomization energy at 298.15 K (kcal/mol): -1754.985168241
Atomization enthalpy at 298.15 K (kcal/mol): -1765.061080254
Atomization free energy at 298.15 K (kcal/mol): -1621.920002264