Molecule SMILES: CC12NCC1NC2C#N
Rotational constants A, B, C (GHz): 2.51124, 1.44472, 1.29987
Dipole moment mu (Debye): 5.9361
Isotropic polarizability alpha (Bohr^3): 76.31
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 1072.3763
Zero-point vibrational energy (Hartree): 0.148478
Internal energy at 0 K (Hartree): -398.088848
Internal energy at 298.15 K (Hartree): -398.080521
Enthalpy at 298.15 K (Hartree): -398.079577
Free energy at 298.15 K (Hartree): -398.121639
Heat capacity at 298.15 K (cal/mol K): 31.803
Atomization energy at 0 K (kcal/mol): -1728.270227584
Atomization energy at 298.15 K (kcal/mol): -1739.042674587
Atomization enthalpy at 298.15 K (kcal/mol): -1749.1185866
Atomization free energy at 298.15 K (kcal/mol): -1605.609160827