Molecule SMILES: CCC12CN1CC2C#N
Rotational constants A, B, C (GHz): 2.02412, 1.59961, 1.08653
Dipole moment mu (Debye): 2.6677
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1175.9977
Zero-point vibrational energy (Hartree): 0.159533
Internal energy at 0 K (Hartree): -382.047113
Internal energy at 298.15 K (Hartree): -382.038314
Enthalpy at 298.15 K (Hartree): -382.037369
Free energy at 298.15 K (Hartree): -382.080991
Heat capacity at 298.15 K (cal/mol K): 32.607
Atomization energy at 0 K (kcal/mol): -1850.6853108131
Atomization energy at 298.15 K (kcal/mol): -1862.0507538211
Atomization enthalpy at 298.15 K (kcal/mol): -1872.71903433
Atomization free energy at 298.15 K (kcal/mol): -1722.328972372