Molecule SMILES: CCC1=NC(=N)NC=N1
Rotational constants A, B, C (GHz): 2.93248, 1.35552, 0.9376
Dipole moment mu (Debye): 2.2953
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.1834
Electronic spatial extent r2 (Bohr^2): 1225.8097
Zero-point vibrational energy (Hartree): 0.138378
Internal energy at 0 K (Hartree): -414.24615
Internal energy at 298.15 K (Hartree): -414.237999
Enthalpy at 298.15 K (Hartree): -414.237054
Free energy at 298.15 K (Hartree): -414.279349
Heat capacity at 298.15 K (cal/mol K): 30.164
Atomization energy at 0 K (kcal/mol): -1678.374476958
Atomization energy at 298.15 K (kcal/mol): -1688.368185292
Atomization enthalpy at 298.15 K (kcal/mol): -1697.850473791
Atomization free energy at 298.15 K (kcal/mol): -1562.3468078401