Molecule SMILES: C1C2CC3=C(C=NN3)N12
Rotational constants A, B, C (GHz): 3.98533, 1.6035, 1.24724
Dipole moment mu (Debye): 3.4664
Isotropic polarizability alpha (Bohr^3): 73.87
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 965.3599
Zero-point vibrational energy (Hartree): 0.129039
Internal energy at 0 K (Hartree): -396.91267
Internal energy at 298.15 K (Hartree): -396.906361
Enthalpy at 298.15 K (Hartree): -396.905416
Free energy at 298.15 K (Hartree): -396.943175
Heat capacity at 298.15 K (cal/mol K): 25.743
Atomization energy at 0 K (kcal/mol): -1618.0595668961
Atomization energy at 298.15 K (kcal/mol): -1628.3212215731
Atomization enthalpy at 298.15 K (kcal/mol): -1637.210514067
Atomization free energy at 298.15 K (kcal/mol): -1507.3349763371