Molecule SMILES: CN1CC2CC3C1CN23
Rotational constants A, B, C (GHz): 2.949, 1.7686, 1.53833
Dipole moment mu (Debye): 1.3629
Isotropic polarizability alpha (Bohr^3): 81.33
HOMO energy (Hartree): -0.2037
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 971.3405
Zero-point vibrational energy (Hartree): 0.186116
Internal energy at 0 K (Hartree): -383.212417
Internal energy at 298.15 K (Hartree): -383.205387
Enthalpy at 298.15 K (Hartree): -383.204443
Free energy at 298.15 K (Hartree): -383.243338
Heat capacity at 298.15 K (cal/mol K): 29.751
Atomization energy at 0 K (kcal/mol): -1954.0724386351
Atomization energy at 298.15 K (kcal/mol): -1968.325050552
Atomization enthalpy at 298.15 K (kcal/mol): -1980.17995058
Atomization free energy at 298.15 K (kcal/mol): -1810.489594309