Molecule SMILES: CC(=O)C1(CCN1)C#N
Rotational constants A, B, C (GHz): 1.94173, 1.79476, 1.17976
Dipole moment mu (Debye): 2.8046
Isotropic polarizability alpha (Bohr^3): 73.49
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0463
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 1090.7373
Zero-point vibrational energy (Hartree): 0.134807
Internal energy at 0 K (Hartree): -418.01132
Internal energy at 298.15 K (Hartree): -418.002212
Enthalpy at 298.15 K (Hartree): -418.001267
Free energy at 298.15 K (Hartree): -418.045628
Heat capacity at 298.15 K (cal/mol K): 32.609
Atomization energy at 0 K (kcal/mol): -1691.8916483271
Atomization energy at 298.15 K (kcal/mol): -1701.285458057
Atomization enthalpy at 298.15 K (kcal/mol): -1710.767746556
Atomization free energy at 298.15 K (kcal/mol): -1576.9200768561