Molecule SMILES: NC1C2NC3C2C13C#N
Rotational constants A, B, C (GHz): 2.87279, 1.58517, 1.23747
Dipole moment mu (Debye): 3.9278
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1005.8064
Zero-point vibrational energy (Hartree): 0.126842
Internal energy at 0 K (Hartree): -396.86567
Internal energy at 298.15 K (Hartree): -396.858412
Enthalpy at 298.15 K (Hartree): -396.857468
Free energy at 298.15 K (Hartree): -396.897232
Heat capacity at 298.15 K (cal/mol K): 28.802
Atomization energy at 0 K (kcal/mol): -1588.566643896
Atomization energy at 298.15 K (kcal/mol): -1598.232792532
Atomization enthalpy at 298.15 K (kcal/mol): -1607.122712535
Atomization free energy at 298.15 K (kcal/mol): -1478.50533035