Molecule SMILES: CCN1C2CC1C21CN1
Rotational constants A, B, C (GHz): 2.82141, 1.3625, 1.08662
Dipole moment mu (Debye): 1.4396
Isotropic polarizability alpha (Bohr^3): 84.2
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 1199.6749
Zero-point vibrational energy (Hartree): 0.182803
Internal energy at 0 K (Hartree): -383.157606
Internal energy at 298.15 K (Hartree): -383.14918
Enthalpy at 298.15 K (Hartree): -383.148236
Free energy at 298.15 K (Hartree): -383.190705
Heat capacity at 298.15 K (cal/mol K): 33.14
Atomization energy at 0 K (kcal/mol): -1919.678042836
Atomization energy at 298.15 K (kcal/mol): -1933.0546521891
Atomization enthalpy at 298.15 K (kcal/mol): -1944.909552217
Atomization free energy at 298.15 K (kcal/mol): -1777.461913112