Molecule SMILES: NC1C2CN2CC1C#N
Rotational constants A, B, C (GHz): 2.31886, 1.6822, 1.33359
Dipole moment mu (Debye): 2.534
Isotropic polarizability alpha (Bohr^3): 74.59
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1020.307
Zero-point vibrational energy (Hartree): 0.150462
Internal energy at 0 K (Hartree): -398.116035
Internal energy at 298.15 K (Hartree): -398.108057
Enthalpy at 298.15 K (Hartree): -398.107113
Free energy at 298.15 K (Hartree): -398.148414
Heat capacity at 298.15 K (cal/mol K): 30.876
Atomization energy at 0 K (kcal/mol): -1745.330314767
Atomization energy at 298.15 K (kcal/mol): -1756.321762411
Atomization enthalpy at 298.15 K (kcal/mol): -1766.397674424
Atomization free energy at 298.15 K (kcal/mol): -1622.410714302