Molecule SMILES: CN1C2C3(CN3)CC12C
Rotational constants A, B, C (GHz): 2.71608, 1.45511, 1.15645
Dipole moment mu (Debye): 1.0215
Isotropic polarizability alpha (Bohr^3): 84.11
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 1156.2124
Zero-point vibrational energy (Hartree): 0.182115
Internal energy at 0 K (Hartree): -383.19943
Internal energy at 298.15 K (Hartree): -383.190586
Enthalpy at 298.15 K (Hartree): -383.189642
Free energy at 298.15 K (Hartree): -383.232329
Heat capacity at 298.15 K (cal/mol K): 34.601
Atomization energy at 0 K (kcal/mol): -1945.922979252
Atomization energy at 298.15 K (kcal/mol): -1959.037289843
Atomization enthalpy at 298.15 K (kcal/mol): -1970.892189871
Atomization free energy at 298.15 K (kcal/mol): -1803.581347728