Molecule SMILES: NC1CCN2CC12C#N
Rotational constants A, B, C (GHz): 2.41881, 1.60226, 1.19072
Dipole moment mu (Debye): 4.679
Isotropic polarizability alpha (Bohr^3): 76.22
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1077.1914
Zero-point vibrational energy (Hartree): 0.150042
Internal energy at 0 K (Hartree): -398.117638
Internal energy at 298.15 K (Hartree): -398.109516
Enthalpy at 298.15 K (Hartree): -398.108572
Free energy at 298.15 K (Hartree): -398.150193
Heat capacity at 298.15 K (cal/mol K): 31.261
Atomization energy at 0 K (kcal/mol): -1746.336211694
Atomization energy at 298.15 K (kcal/mol): -1757.237298042
Atomization enthalpy at 298.15 K (kcal/mol): -1767.313210055
Atomization free energy at 298.15 K (kcal/mol): -1623.527052813