Molecule SMILES: CNC(=O)C1(CC1)C#N
Rotational constants A, B, C (GHz): 2.3459, 1.4223, 0.95649
Dipole moment mu (Debye): 0.9243
Isotropic polarizability alpha (Bohr^3): 75.77
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1225.979
Zero-point vibrational energy (Hartree): 0.135599
Internal energy at 0 K (Hartree): -418.04893
Internal energy at 298.15 K (Hartree): -418.039548
Enthalpy at 298.15 K (Hartree): -418.038604
Free energy at 298.15 K (Hartree): -418.083861
Heat capacity at 298.15 K (cal/mol K): 33.153
Atomization energy at 0 K (kcal/mol): -1715.492261817
Atomization energy at 298.15 K (kcal/mol): -1724.714134081
Atomization enthalpy at 298.15 K (kcal/mol): -1734.197050089
Atomization free energy at 298.15 K (kcal/mol): -1600.911628453