Molecule SMILES: CC1=C(NN=N1)C1CN1
Rotational constants A, B, C (GHz): 2.93223, 1.395, 1.00412
Dipole moment mu (Debye): 3.0666
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 1156.6912
Zero-point vibrational energy (Hartree): 0.137979
Internal energy at 0 K (Hartree): -414.163624
Internal energy at 298.15 K (Hartree): -414.155393
Enthalpy at 298.15 K (Hartree): -414.154449
Free energy at 298.15 K (Hartree): -414.197468
Heat capacity at 298.15 K (cal/mol K): 29.718
Atomization energy at 0 K (kcal/mol): -1626.588669224
Atomization energy at 298.15 K (kcal/mol): -1636.532176838
Atomization enthalpy at 298.15 K (kcal/mol): -1646.015092846
Atomization free energy at 298.15 K (kcal/mol): -1510.9657434111