Molecule SMILES: CNC1CC1(NC)C#N
Rotational constants A, B, C (GHz): 2.10818, 1.22714, 1.01748
Dipole moment mu (Debye): 5.203
Isotropic polarizability alpha (Bohr^3): 81.58
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 1308.8341
Zero-point vibrational energy (Hartree): 0.170596
Internal energy at 0 K (Hartree): -399.304786
Internal energy at 298.15 K (Hartree): -399.294801
Enthalpy at 298.15 K (Hartree): -399.293857
Free energy at 298.15 K (Hartree): -399.339754
Heat capacity at 298.15 K (cal/mol K): 36.229
Atomization energy at 0 K (kcal/mol): -1863.430646112
Atomization energy at 298.15 K (kcal/mol): -1874.939788681
Atomization enthalpy at 298.15 K (kcal/mol): -1886.201692704
Atomization free energy at 298.15 K (kcal/mol): -1728.7647046761