Molecule SMILES: CN1C2C3NC3(C#N)C12
Rotational constants A, B, C (GHz): 2.6098, 1.71424, 1.23633
Dipole moment mu (Debye): 4.1901
Isotropic polarizability alpha (Bohr^3): 73.13
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1004.629
Zero-point vibrational energy (Hartree): 0.125081
Internal energy at 0 K (Hartree): -396.853176
Internal energy at 298.15 K (Hartree): -396.845565
Enthalpy at 298.15 K (Hartree): -396.844621
Free energy at 298.15 K (Hartree): -396.885226
Heat capacity at 298.15 K (cal/mol K): 29.05
Atomization energy at 0 K (kcal/mol): -1580.72654645
Atomization energy at 298.15 K (kcal/mol): -1590.1711844091
Atomization enthalpy at 298.15 K (kcal/mol): -1599.061104412
Atomization free energy at 298.15 K (kcal/mol): -1470.971457296