Molecule SMILES: CC12CN3C1C2C3C#N
Rotational constants A, B, C (GHz): 4.68959, 1.17017, 1.06489
Dipole moment mu (Debye): 5.266
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1138.385
Zero-point vibrational energy (Hartree): 0.136596
Internal energy at 0 K (Hartree): -380.806809
Internal energy at 298.15 K (Hartree): -380.79921
Enthalpy at 298.15 K (Hartree): -380.798266
Free energy at 298.15 K (Hartree): -380.838731
Heat capacity at 298.15 K (cal/mol K): 29.444
Atomization energy at 0 K (kcal/mol): -1700.235007991
Atomization energy at 298.15 K (kcal/mol): -1710.5763563111
Atomization enthalpy at 298.15 K (kcal/mol): -1720.059272319
Atomization free energy at 298.15 K (kcal/mol): -1584.022223718