Molecule SMILES: CNC1CC1(C=O)C#N
Rotational constants A, B, C (GHz): 2.43535, 1.21654, 0.94205
Dipole moment mu (Debye): 3.3343
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0534
HOMO-LUMO gap (Hartree): 0.1836
Electronic spatial extent r2 (Bohr^2): 1271.1867
Zero-point vibrational energy (Hartree): 0.134541
Internal energy at 0 K (Hartree): -418.004346
Internal energy at 298.15 K (Hartree): -417.994981
Enthalpy at 298.15 K (Hartree): -417.994036
Free energy at 298.15 K (Hartree): -418.038843
Heat capacity at 298.15 K (cal/mol K): 33.265
Atomization energy at 0 K (kcal/mol): -1687.515400561
Atomization energy at 298.15 K (kcal/mol): -1696.7479404781
Atomization enthalpy at 298.15 K (kcal/mol): -1706.230228977
Atomization free energy at 298.15 K (kcal/mol): -1572.662428291