Molecule SMILES: CCN1CC(N=C1)C#N
Rotational constants A, B, C (GHz): 4.18303, 0.94282, 0.87114
Dipole moment mu (Debye): 6.24
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 1365.7913
Zero-point vibrational energy (Hartree): 0.148743
Internal energy at 0 K (Hartree): -398.150676
Internal energy at 298.15 K (Hartree): -398.141696
Enthalpy at 298.15 K (Hartree): -398.140752
Free energy at 298.15 K (Hartree): -398.185795
Heat capacity at 298.15 K (cal/mol K): 31.585
Atomization energy at 0 K (kcal/mol): -1767.067854036
Atomization energy at 298.15 K (kcal/mol): -1777.4305376621
Atomization enthalpy at 298.15 K (kcal/mol): -1787.506449675
Atomization free energy at 298.15 K (kcal/mol): -1645.867628231