Molecule SMILES: C1C2CC3=C(NN=N3)C12
Rotational constants A, B, C (GHz): 3.97448, 1.57614, 1.23827
Dipole moment mu (Debye): 4.738
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 972.9933
Zero-point vibrational energy (Hartree): 0.12867
Internal energy at 0 K (Hartree): -396.917488
Internal energy at 298.15 K (Hartree): -396.911203
Enthalpy at 298.15 K (Hartree): -396.910259
Free energy at 298.15 K (Hartree): -396.948012
Heat capacity at 298.15 K (cal/mol K): 25.682
Atomization energy at 0 K (kcal/mol): -1621.082905258
Atomization energy at 298.15 K (kcal/mol): -1631.3596201511
Atomization enthalpy at 298.15 K (kcal/mol): -1640.249540154
Atomization free energy at 298.15 K (kcal/mol): -1510.3702373701