Molecule SMILES: CNC1CC(=O)C1C#N
Rotational constants A, B, C (GHz): 2.22785, 1.35882, 0.92988
Dipole moment mu (Debye): 4.4475
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0489
HOMO-LUMO gap (Hartree): 0.1913
Electronic spatial extent r2 (Bohr^2): 1251.8745
Zero-point vibrational energy (Hartree): 0.134833
Internal energy at 0 K (Hartree): -418.011408
Internal energy at 298.15 K (Hartree): -418.00231
Enthalpy at 298.15 K (Hartree): -418.001365
Free energy at 298.15 K (Hartree): -418.045991
Heat capacity at 298.15 K (cal/mol K): 32.483
Atomization energy at 0 K (kcal/mol): -1691.9468691191
Atomization energy at 298.15 K (kcal/mol): -1701.3469539391
Atomization enthalpy at 298.15 K (kcal/mol): -1710.829242438
Atomization free energy at 298.15 K (kcal/mol): -1577.147862623