Molecule SMILES: CC1C(C)C2=NC=NN12
Rotational constants A, B, C (GHz): 3.02019, 1.53822, 1.11535
Dipole moment mu (Debye): 3.9264
Isotropic polarizability alpha (Bohr^3): 77.63
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1102.9661
Zero-point vibrational energy (Hartree): 0.149458
Internal energy at 0 K (Hartree): -398.126305
Internal energy at 298.15 K (Hartree): -398.118213
Enthalpy at 298.15 K (Hartree): -398.117269
Free energy at 298.15 K (Hartree): -398.159163
Heat capacity at 298.15 K (cal/mol K): 29.996
Atomization energy at 0 K (kcal/mol): -1751.774832197
Atomization energy at 298.15 K (kcal/mol): -1762.6947438151
Atomization enthalpy at 298.15 K (kcal/mol): -1772.770655828
Atomization free energy at 298.15 K (kcal/mol): -1629.155808543