Molecule SMILES: CN1CC(C1)C(=O)C#N
Rotational constants A, B, C (GHz): 3.84872, 0.92715, 0.82655
Dipole moment mu (Debye): 3.3422
Isotropic polarizability alpha (Bohr^3): 76.02
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0889
HOMO-LUMO gap (Hartree): 0.1452
Electronic spatial extent r2 (Bohr^2): 1386.8428
Zero-point vibrational energy (Hartree): 0.134781
Internal energy at 0 K (Hartree): -417.996733
Internal energy at 298.15 K (Hartree): -417.98767
Enthalpy at 298.15 K (Hartree): -417.986726
Free energy at 298.15 K (Hartree): -418.031796
Heat capacity at 298.15 K (cal/mol K): 31.702
Atomization energy at 0 K (kcal/mol): -1682.738174544
Atomization energy at 298.15 K (kcal/mol): -1692.160222179
Atomization enthalpy at 298.15 K (kcal/mol): -1701.643138187
Atomization free energy at 298.15 K (kcal/mol): -1568.240372368