Molecule SMILES: CC1=NC(=NN1)C1CN1
Rotational constants A, B, C (GHz): 5.60876, 0.97107, 0.88435
Dipole moment mu (Debye): 4.3631
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 1322.3565
Zero-point vibrational energy (Hartree): 0.138409
Internal energy at 0 K (Hartree): -414.198174
Internal energy at 298.15 K (Hartree): -414.189851
Enthalpy at 298.15 K (Hartree): -414.188906
Free energy at 298.15 K (Hartree): -414.232819
Heat capacity at 298.15 K (cal/mol K): 29.625
Atomization energy at 0 K (kcal/mol): -1648.269105174
Atomization energy at 298.15 K (kcal/mol): -1658.15488196
Atomization enthalpy at 298.15 K (kcal/mol): -1667.637170459
Atomization free energy at 298.15 K (kcal/mol): -1533.14881407