Molecule SMILES: CC1CNC(=O)C11CN1
Rotational constants A, B, C (GHz): 2.09432, 1.84614, 1.25362
Dipole moment mu (Debye): 4.8768
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1067.6244
Zero-point vibrational energy (Hartree): 0.161206
Internal energy at 0 K (Hartree): -419.227297
Internal energy at 298.15 K (Hartree): -419.218912
Enthalpy at 298.15 K (Hartree): -419.217968
Free energy at 298.15 K (Hartree): -419.260193
Heat capacity at 298.15 K (cal/mol K): 32.096
Atomization energy at 0 K (kcal/mol): -1827.0765397061
Atomization energy at 298.15 K (kcal/mol): -1838.701143931
Atomization enthalpy at 298.15 K (kcal/mol): -1849.370051949
Atomization free energy at 298.15 K (kcal/mol): -1697.847963755