Molecule SMILES: CC1=NCC2(CN12)C#N
Rotational constants A, B, C (GHz): 3.79447, 1.21927, 1.09605
Dipole moment mu (Debye): 3.8162
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1122.1537
Zero-point vibrational energy (Hartree): 0.125048
Internal energy at 0 K (Hartree): -396.934138
Internal energy at 298.15 K (Hartree): -396.926259
Enthalpy at 298.15 K (Hartree): -396.925314
Free energy at 298.15 K (Hartree): -396.966488
Heat capacity at 298.15 K (cal/mol K): 29.533
Atomization energy at 0 K (kcal/mol): -1631.5309301081
Atomization energy at 298.15 K (kcal/mol): -1640.8073956551
Atomization enthalpy at 298.15 K (kcal/mol): -1649.696688149
Atomization free energy at 298.15 K (kcal/mol): -1521.9640936541