Molecule SMILES: NC12CC(C1)C2(N)C#N
Rotational constants A, B, C (GHz): 2.39935, 1.50963, 1.47501
Dipole moment mu (Debye): 3.2233
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 1019.075
Zero-point vibrational energy (Hartree): 0.149052
Internal energy at 0 K (Hartree): -398.08354
Internal energy at 298.15 K (Hartree): -398.075071
Enthalpy at 298.15 K (Hartree): -398.074126
Free energy at 298.15 K (Hartree): -398.116072
Heat capacity at 298.15 K (cal/mol K): 33.142
Atomization energy at 0 K (kcal/mol): -1724.9394098121
Atomization energy at 298.15 K (kcal/mol): -1735.622750537
Atomization enthalpy at 298.15 K (kcal/mol): -1745.698035041
Atomization free energy at 298.15 K (kcal/mol): -1602.115818224