Molecule SMILES: NC(=O)C1(CCN1)C#N
Rotational constants A, B, C (GHz): 2.00284, 1.83142, 1.18048
Dipole moment mu (Debye): 3.0132
Isotropic polarizability alpha (Bohr^3): 69.39
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1058.1182
Zero-point vibrational energy (Hartree): 0.125156
Internal energy at 0 K (Hartree): -434.087824
Internal energy at 298.15 K (Hartree): -434.07911
Enthalpy at 298.15 K (Hartree): -434.078166
Free energy at 298.15 K (Hartree): -434.12159
Heat capacity at 298.15 K (cal/mol K): 31.804
Atomization energy at 0 K (kcal/mol): -1591.2944255191
Atomization energy at 298.15 K (kcal/mol): -1600.0462935421
Atomization enthalpy at 298.15 K (kcal/mol): -1608.936213545
Atomization free energy at 298.15 K (kcal/mol): -1482.3601181371