Molecule SMILES: CCN1CC(=O)C1C#N
Rotational constants A, B, C (GHz): 2.24189, 1.27016, 0.86639
Dipole moment mu (Debye): 5.3065
Isotropic polarizability alpha (Bohr^3): 75.42
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0499
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 1320.4913
Zero-point vibrational energy (Hartree): 0.134122
Internal energy at 0 K (Hartree): -418.006953
Internal energy at 298.15 K (Hartree): -417.9979
Enthalpy at 298.15 K (Hartree): -417.996956
Free energy at 298.15 K (Hartree): -418.041379
Heat capacity at 298.15 K (cal/mol K): 32.199
Atomization energy at 0 K (kcal/mol): -1689.1513165241
Atomization energy at 298.15 K (kcal/mol): -1698.5796392491
Atomization enthalpy at 298.15 K (kcal/mol): -1708.062555257
Atomization free energy at 298.15 K (kcal/mol): -1574.253791115