Molecule SMILES: CNC1(CC(=O)C1)C#N
Rotational constants A, B, C (GHz): 2.56148, 1.23708, 0.99814
Dipole moment mu (Debye): 2.8634
Isotropic polarizability alpha (Bohr^3): 73.81
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 1212.0555
Zero-point vibrational energy (Hartree): 0.134051
Internal energy at 0 K (Hartree): -418.011233
Internal energy at 298.15 K (Hartree): -418.002159
Enthalpy at 298.15 K (Hartree): -418.001215
Free energy at 298.15 K (Hartree): -418.045545
Heat capacity at 298.15 K (cal/mol K): 33.168
Atomization energy at 0 K (kcal/mol): -1691.837055044
Atomization energy at 298.15 K (kcal/mol): -1701.25220008
Atomization enthalpy at 298.15 K (kcal/mol): -1710.735116088
Atomization free energy at 298.15 K (kcal/mol): -1576.867993609