Molecule SMILES: CCC1=NC(=N)C=NN1
Rotational constants A, B, C (GHz): 2.86998, 1.35333, 0.93017
Dipole moment mu (Debye): 4.4719
Isotropic polarizability alpha (Bohr^3): 80.31
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.1839
Electronic spatial extent r2 (Bohr^2): 1234.1022
Zero-point vibrational energy (Hartree): 0.137626
Internal energy at 0 K (Hartree): -414.20322
Internal energy at 298.15 K (Hartree): -414.194768
Enthalpy at 298.15 K (Hartree): -414.193824
Free energy at 298.15 K (Hartree): -414.237413
Heat capacity at 298.15 K (cal/mol K): 30.714
Atomization energy at 0 K (kcal/mol): -1651.435515588
Atomization energy at 298.15 K (kcal/mol): -1661.240343713
Atomization enthalpy at 298.15 K (kcal/mol): -1670.723259721
Atomization free energy at 298.15 K (kcal/mol): -1536.031590416