Molecule SMILES: CNC(=O)C1CC2CN12
Rotational constants A, B, C (GHz): 3.32901, 1.20604, 1.00194
Dipole moment mu (Debye): 2.2334
Isotropic polarizability alpha (Bohr^3): 75.82
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1227.3826
Zero-point vibrational energy (Hartree): 0.159865
Internal energy at 0 K (Hartree): -419.190207
Internal energy at 298.15 K (Hartree): -419.181281
Enthalpy at 298.15 K (Hartree): -419.180337
Free energy at 298.15 K (Hartree): -419.224689
Heat capacity at 298.15 K (cal/mol K): 32.384
Atomization energy at 0 K (kcal/mol): -1803.802230896
Atomization energy at 298.15 K (kcal/mol): -1815.087352752
Atomization enthalpy at 298.15 K (kcal/mol): -1825.75626077
Atomization free energy at 298.15 K (kcal/mol): -1675.568884219