Molecule SMILES: CC1(C)NC1(C)C#N
Rotational constants A, B, C (GHz): 2.92257, 1.84125, 1.37173
Dipole moment mu (Debye): 3.1847
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 963.3178
Zero-point vibrational energy (Hartree): 0.151945
Internal energy at 0 K (Hartree): -343.989825
Internal energy at 298.15 K (Hartree): -343.9807
Enthalpy at 298.15 K (Hartree): -343.979755
Free energy at 298.15 K (Hartree): -344.022912
Heat capacity at 298.15 K (cal/mol K): 33.295
Atomization energy at 0 K (kcal/mol): -1718.584626169
Atomization energy at 298.15 K (kcal/mol): -1728.8563209901
Atomization enthalpy at 298.15 K (kcal/mol): -1738.932233003
Atomization free energy at 298.15 K (kcal/mol): -1598.859046514