Molecule SMILES: CC1C2C(C#N)N2C1C
Rotational constants A, B, C (GHz): 2.06506, 1.56005, 1.51716
Dipole moment mu (Debye): 3.2957
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 1049.1678
Zero-point vibrational energy (Hartree): 0.159254
Internal energy at 0 K (Hartree): -382.038393
Internal energy at 298.15 K (Hartree): -382.029586
Enthalpy at 298.15 K (Hartree): -382.028642
Free energy at 298.15 K (Hartree): -382.071446
Heat capacity at 298.15 K (cal/mol K): 33.167
Atomization energy at 0 K (kcal/mol): -1845.213432333
Atomization energy at 298.15 K (kcal/mol): -1856.5738552691
Atomization enthalpy at 298.15 K (kcal/mol): -1867.242763287
Atomization free energy at 298.15 K (kcal/mol): -1716.3393989671