Molecule SMILES: C1C2CC11C3NC3CN21
Rotational constants A, B, C (GHz): 3.48916, 1.70817, 1.52354
Dipole moment mu (Debye): 1.1794
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2076
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 929.573
Zero-point vibrational energy (Hartree): 0.162577
Internal energy at 0 K (Hartree): -381.950987
Internal energy at 298.15 K (Hartree): -381.944692
Enthalpy at 298.15 K (Hartree): -381.943748
Free energy at 298.15 K (Hartree): -381.98117
Heat capacity at 298.15 K (cal/mol K): 27.749
Atomization energy at 0 K (kcal/mol): -1790.365380679
Atomization energy at 298.15 K (kcal/mol): -1803.302106223
Atomization enthalpy at 298.15 K (kcal/mol): -1813.971014241
Atomization free energy at 298.15 K (kcal/mol): -1659.6903964831