Molecule SMILES: NC(CNC1CC1)C#N
Rotational constants A, B, C (GHz): 4.22147, 0.68987, 0.61991
Dipole moment mu (Debye): 4.7858
Isotropic polarizability alpha (Bohr^3): 81
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 1779.3929
Zero-point vibrational energy (Hartree): 0.171337
Internal energy at 0 K (Hartree): -399.303218
Internal energy at 298.15 K (Hartree): -399.293361
Enthalpy at 298.15 K (Hartree): -399.292417
Free energy at 298.15 K (Hartree): -399.339049
Heat capacity at 298.15 K (cal/mol K): 35.64
Atomization energy at 0 K (kcal/mol): -1862.446712
Atomization energy at 298.15 K (kcal/mol): -1874.036175721
Atomization enthalpy at 298.15 K (kcal/mol): -1885.298079744
Atomization free energy at 298.15 K (kcal/mol): -1728.322310831