Molecule SMILES: CC1C(C)C2=CN=NN12
Rotational constants A, B, C (GHz): 3.02882, 1.50901, 1.10937
Dipole moment mu (Debye): 5.4555
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 1107.7742
Zero-point vibrational energy (Hartree): 0.14887
Internal energy at 0 K (Hartree): -398.10181
Internal energy at 298.15 K (Hartree): -398.093716
Enthalpy at 298.15 K (Hartree): -398.092772
Free energy at 298.15 K (Hartree): -398.134556
Heat capacity at 298.15 K (cal/mol K): 30.217
Atomization energy at 0 K (kcal/mol): -1736.4039992421
Atomization energy at 298.15 K (kcal/mol): -1747.322655842
Atomization enthalpy at 298.15 K (kcal/mol): -1757.398567855
Atomization free energy at 298.15 K (kcal/mol): -1613.7146945801