Molecule SMILES: CC1CN2CC3(CN3)C12
Rotational constants A, B, C (GHz): 2.5938, 1.60152, 1.19579
Dipole moment mu (Debye): 1.0927
Isotropic polarizability alpha (Bohr^3): 82.24
HOMO energy (Hartree): -0.2146
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1113.2959
Zero-point vibrational energy (Hartree): 0.183852
Internal energy at 0 K (Hartree): -383.194317
Internal energy at 298.15 K (Hartree): -383.186051
Enthalpy at 298.15 K (Hartree): -383.185107
Free energy at 298.15 K (Hartree): -383.227502
Heat capacity at 298.15 K (cal/mol K): 32.346
Atomization energy at 0 K (kcal/mol): -1942.714525735
Atomization energy at 298.15 K (kcal/mol): -1956.1915365281
Atomization enthalpy at 298.15 K (kcal/mol): -1968.046436556
Atomization free energy at 298.15 K (kcal/mol): -1800.5523617851