Molecule SMILES: CC12NC3C1NC23C#N
Rotational constants A, B, C (GHz): 2.57473, 1.56876, 1.44458
Dipole moment mu (Debye): 3.0252
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 981.7165
Zero-point vibrational energy (Hartree): 0.124944
Internal energy at 0 K (Hartree): -396.831263
Internal energy at 298.15 K (Hartree): -396.823698
Enthalpy at 298.15 K (Hartree): -396.822753
Free energy at 298.15 K (Hartree): -396.863204
Heat capacity at 298.15 K (cal/mol K): 29.143
Atomization energy at 0 K (kcal/mol): -1566.975941733
Atomization energy at 298.15 K (kcal/mol): -1576.449445106
Atomization enthalpy at 298.15 K (kcal/mol): -1585.3387376
Atomization free energy at 298.15 K (kcal/mol): -1457.152454098