Molecule SMILES: NC1C2NC2C1(N)C#N
Rotational constants A, B, C (GHz): 2.54636, 1.44605, 1.31497
Dipole moment mu (Debye): 4.1065
Isotropic polarizability alpha (Bohr^3): 73.16
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 1040.771
Zero-point vibrational energy (Hartree): 0.13762
Internal energy at 0 K (Hartree): -414.139582
Internal energy at 298.15 K (Hartree): -414.131114
Enthalpy at 298.15 K (Hartree): -414.13017
Free energy at 298.15 K (Hartree): -414.172249
Heat capacity at 298.15 K (cal/mol K): 32.594
Atomization energy at 0 K (kcal/mol): -1611.502097846
Atomization energy at 298.15 K (kcal/mol): -1621.2968858271
Atomization enthalpy at 298.15 K (kcal/mol): -1630.779801835
Atomization free energy at 298.15 K (kcal/mol): -1495.14059394