Molecule SMILES: CC1C2C3NC1C23C#N
Rotational constants A, B, C (GHz): 3.8876, 1.2239, 1.12771
Dipole moment mu (Debye): 3.3043
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 1113.8035
Zero-point vibrational energy (Hartree): 0.13764
Internal energy at 0 K (Hartree): -380.818539
Internal energy at 298.15 K (Hartree): -380.810989
Enthalpy at 298.15 K (Hartree): -380.810045
Free energy at 298.15 K (Hartree): -380.850532
Heat capacity at 298.15 K (cal/mol K): 29.316
Atomization energy at 0 K (kcal/mol): -1707.595688561
Atomization energy at 298.15 K (kcal/mol): -1717.9677848221
Atomization enthalpy at 298.15 K (kcal/mol): -1727.45070083
Atomization free energy at 298.15 K (kcal/mol): -1591.427457427