Molecule SMILES: C1C2CCC3=C2N1N=N3
Rotational constants A, B, C (GHz): 2.99561, 2.25663, 1.48453
Dipole moment mu (Debye): 4.8375
Isotropic polarizability alpha (Bohr^3): 73.13
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0509
HOMO-LUMO gap (Hartree): 0.1852
Electronic spatial extent r2 (Bohr^2): 859.1313
Zero-point vibrational energy (Hartree): 0.127234
Internal energy at 0 K (Hartree): -396.837063
Internal energy at 298.15 K (Hartree): -396.830758
Enthalpy at 298.15 K (Hartree): -396.829813
Free energy at 298.15 K (Hartree): -396.867627
Heat capacity at 298.15 K (cal/mol K): 25.388
Atomization energy at 0 K (kcal/mol): -1570.6154939331
Atomization energy at 298.15 K (kcal/mol): -1580.8796586461
Atomization enthalpy at 298.15 K (kcal/mol): -1589.76895114
Atomization free energy at 298.15 K (kcal/mol): -1459.9279264051