Molecule SMILES: CC1C(N=CN1C)C#N
Rotational constants A, B, C (GHz): 2.77826, 1.27643, 1.01158
Dipole moment mu (Debye): 6.015
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 1208.3164
Zero-point vibrational energy (Hartree): 0.148127
Internal energy at 0 K (Hartree): -398.154212
Internal energy at 298.15 K (Hartree): -398.145215
Enthalpy at 298.15 K (Hartree): -398.144271
Free energy at 298.15 K (Hartree): -398.188335
Heat capacity at 298.15 K (cal/mol K): 32.314
Atomization energy at 0 K (kcal/mol): -1769.28672586
Atomization energy at 298.15 K (kcal/mol): -1779.638741833
Atomization enthalpy at 298.15 K (kcal/mol): -1789.714653846
Atomization free energy at 298.15 K (kcal/mol): -1647.461501091