Molecule SMILES: C1C2CC3=C(NN=C3)N12
Rotational constants A, B, C (GHz): 3.96434, 1.61808, 1.25437
Dipole moment mu (Debye): 2.4814
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 961.993
Zero-point vibrational energy (Hartree): 0.129127
Internal energy at 0 K (Hartree): -396.915852
Internal energy at 298.15 K (Hartree): -396.909547
Enthalpy at 298.15 K (Hartree): -396.908603
Free energy at 298.15 K (Hartree): -396.94635
Heat capacity at 298.15 K (cal/mol K): 25.727
Atomization energy at 0 K (kcal/mol): -1620.056300534
Atomization energy at 298.15 K (kcal/mol): -1630.320465247
Atomization enthalpy at 298.15 K (kcal/mol): -1639.21038525
Atomization free energy at 298.15 K (kcal/mol): -1509.3273174121