Molecule SMILES: CC12CC1(N)C(N2)C#N
Rotational constants A, B, C (GHz): 2.84904, 1.30262, 1.08067
Dipole moment mu (Debye): 6.2194
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1162.7786
Zero-point vibrational energy (Hartree): 0.147524
Internal energy at 0 K (Hartree): -398.09146
Internal energy at 298.15 K (Hartree): -398.082404
Enthalpy at 298.15 K (Hartree): -398.08146
Free energy at 298.15 K (Hartree): -398.124945
Heat capacity at 298.15 K (cal/mol K): 34.035
Atomization energy at 0 K (kcal/mol): -1729.909281092
Atomization energy at 298.15 K (kcal/mol): -1740.2242740341
Atomization enthalpy at 298.15 K (kcal/mol): -1750.300186047
Atomization free energy at 298.15 K (kcal/mol): -1607.6837055811