Molecule SMILES: c1nc(n(n1)C2CC2)N
Rotational constants A, B, C (GHz): 3.07286, 1.50135, 1.07102
Dipole moment mu (Debye): 3.8916
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1101.5086
Zero-point vibrational energy (Hartree): 0.138775
Internal energy at 0 K (Hartree): -414.19933
Internal energy at 298.15 K (Hartree): -414.191422
Enthalpy at 298.15 K (Hartree): -414.190478
Free energy at 298.15 K (Hartree): -414.232361
Heat capacity at 298.15 K (cal/mol K): 29.798
Atomization energy at 0 K (kcal/mol): -1648.994505578
Atomization energy at 298.15 K (kcal/mol): -1659.140698599
Atomization enthalpy at 298.15 K (kcal/mol): -1668.623614607
Atomization free energy at 298.15 K (kcal/mol): -1532.861414948