Molecule SMILES: CN1C2C3CC3(C#N)C12
Rotational constants A, B, C (GHz): 2.5648, 1.7255, 1.23537
Dipole moment mu (Debye): 3.7375
Isotropic polarizability alpha (Bohr^3): 77.33
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1021.8269
Zero-point vibrational energy (Hartree): 0.136632
Internal energy at 0 K (Hartree): -380.81909
Internal energy at 298.15 K (Hartree): -380.81136
Enthalpy at 298.15 K (Hartree): -380.810416
Free energy at 298.15 K (Hartree): -380.851194
Heat capacity at 298.15 K (cal/mol K): 29.811
Atomization energy at 0 K (kcal/mol): -1707.9414460201
Atomization energy at 298.15 K (kcal/mol): -1718.200590661
Atomization enthalpy at 298.15 K (kcal/mol): -1727.683506669
Atomization free energy at 298.15 K (kcal/mol): -1591.8428683851