Molecule SMILES: CC1C2C3C4NC4C2N13
Rotational constants A, B, C (GHz): 4.66212, 1.36309, 1.30146
Dipole moment mu (Debye): 2.9387
Isotropic polarizability alpha (Bohr^3): 79.03
HOMO energy (Hartree): -0.21
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 1034.0562
Zero-point vibrational energy (Hartree): 0.161767
Internal energy at 0 K (Hartree): -381.960378
Internal energy at 298.15 K (Hartree): -381.953576
Enthalpy at 298.15 K (Hartree): -381.952632
Free energy at 298.15 K (Hartree): -381.991183
Heat capacity at 298.15 K (cal/mol K): 28.544
Atomization energy at 0 K (kcal/mol): -1796.258317698
Atomization energy at 298.15 K (kcal/mol): -1808.8768961791
Atomization enthalpy at 298.15 K (kcal/mol): -1819.545804197
Atomization free energy at 298.15 K (kcal/mol): -1665.9736441