Molecule SMILES: CNC(=O)C12CN1CC2
Rotational constants A, B, C (GHz): 3.3691, 1.15172, 1.01477
Dipole moment mu (Debye): 2.4452
Isotropic polarizability alpha (Bohr^3): 77.13
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1248.61
Zero-point vibrational energy (Hartree): 0.159907
Internal energy at 0 K (Hartree): -419.195617
Internal energy at 298.15 K (Hartree): -419.186658
Enthalpy at 298.15 K (Hartree): -419.185713
Free energy at 298.15 K (Hartree): -419.229899
Heat capacity at 298.15 K (cal/mol K): 32.585
Atomization energy at 0 K (kcal/mol): -1807.1970545861
Atomization energy at 298.15 K (kcal/mol): -1818.461468645
Atomization enthalpy at 298.15 K (kcal/mol): -1829.129749154
Atomization free energy at 298.15 K (kcal/mol): -1678.838206109