Molecule SMILES: CC1CCC2=C1N=NN2
Rotational constants A, B, C (GHz): 2.90194, 1.61691, 1.09332
Dipole moment mu (Debye): 4.5213
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1095.9338
Zero-point vibrational energy (Hartree): 0.151043
Internal energy at 0 K (Hartree): -398.140912
Internal energy at 298.15 K (Hartree): -398.13339
Enthalpy at 298.15 K (Hartree): -398.132446
Free energy at 298.15 K (Hartree): -398.172967
Heat capacity at 298.15 K (cal/mol K): 29.029
Atomization energy at 0 K (kcal/mol): -1760.9408561601
Atomization energy at 298.15 K (kcal/mol): -1772.2184479081
Atomization enthalpy at 298.15 K (kcal/mol): -1782.294359921
Atomization free energy at 298.15 K (kcal/mol): -1637.8179427791