Molecule SMILES: CC1N2C3CC1(C#N)C23
Rotational constants A, B, C (GHz): 2.67883, 1.61048, 1.30153
Dipole moment mu (Debye): 3.0029
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1013.4762
Zero-point vibrational energy (Hartree): 0.136872
Internal energy at 0 K (Hartree): -380.822321
Internal energy at 298.15 K (Hartree): -380.81476
Enthalpy at 298.15 K (Hartree): -380.813816
Free energy at 298.15 K (Hartree): -380.85423
Heat capacity at 298.15 K (cal/mol K): 29.404
Atomization energy at 0 K (kcal/mol): -1709.968927599
Atomization energy at 298.15 K (kcal/mol): -1720.334121261
Atomization enthalpy at 298.15 K (kcal/mol): -1729.817037269
Atomization free energy at 298.15 K (kcal/mol): -1593.747985709