Molecule SMILES: CC1(CNC(=O)C1)C#N
Rotational constants A, B, C (GHz): 3.29676, 1.108, 1.07761
Dipole moment mu (Debye): 3.1418
Isotropic polarizability alpha (Bohr^3): 72.81
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1169.8751
Zero-point vibrational energy (Hartree): 0.137008
Internal energy at 0 K (Hartree): -418.0737
Internal energy at 298.15 K (Hartree): -418.065219
Enthalpy at 298.15 K (Hartree): -418.064275
Free energy at 298.15 K (Hartree): -418.106792
Heat capacity at 298.15 K (cal/mol K): 31.682
Atomization energy at 0 K (kcal/mol): -1731.035659747
Atomization energy at 298.15 K (kcal/mol): -1740.8229176201
Atomization enthalpy at 298.15 K (kcal/mol): -1750.305833628
Atomization free energy at 298.15 K (kcal/mol): -1615.301037332