Molecule SMILES: CN=C1NN=C(N)C=N1
Rotational constants A, B, C (GHz): 5.13344, 1.04953, 0.8773
Dipole moment mu (Debye): 3.692
Isotropic polarizability alpha (Bohr^3): 81.87
HOMO energy (Hartree): -0.1924
LUMO energy (Hartree): -0.0686
HOMO-LUMO gap (Hartree): 0.1238
Electronic spatial extent r2 (Bohr^2): 1286.181
Zero-point vibrational energy (Hartree): 0.125603
Internal energy at 0 K (Hartree): -430.246793
Internal energy at 298.15 K (Hartree): -430.238194
Enthalpy at 298.15 K (Hartree): -430.237249
Free energy at 298.15 K (Hartree): -430.280608
Heat capacity at 298.15 K (cal/mol K): 31.26
Atomization energy at 0 K (kcal/mol): -1530.173793901
Atomization energy at 298.15 K (kcal/mol): -1538.99719795
Atomization enthalpy at 298.15 K (kcal/mol): -1547.886490444
Atomization free energy at 298.15 K (kcal/mol): -1420.910044294