Molecule SMILES: CN1N=NC(=N)C=C1C
Rotational constants A, B, C (GHz): 3.09939, 1.43617, 0.99364
Dipole moment mu (Debye): 5.9348
Isotropic polarizability alpha (Bohr^3): 84.05
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): -0.0479
HOMO-LUMO gap (Hartree): 0.165
Electronic spatial extent r2 (Bohr^2): 1166.9731
Zero-point vibrational energy (Hartree): 0.136252
Internal energy at 0 K (Hartree): -414.17072
Internal energy at 298.15 K (Hartree): -414.162225
Enthalpy at 298.15 K (Hartree): -414.161281
Free energy at 298.15 K (Hartree): -414.203977
Heat capacity at 298.15 K (cal/mol K): 31.34
Atomization energy at 0 K (kcal/mol): -1631.041473088
Atomization energy at 298.15 K (kcal/mol): -1640.819318326
Atomization enthalpy at 298.15 K (kcal/mol): -1650.302234334
Atomization free energy at 298.15 K (kcal/mol): -1515.050199492