Molecule SMILES: CCC1CC11CN2CC12
Rotational constants A, B, C (GHz): 3.92546, 0.9484, 0.91729
Dipole moment mu (Debye): 1.7264
Isotropic polarizability alpha (Bohr^3): 86.75
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 1408.0227
Zero-point vibrational energy (Hartree): 0.194308
Internal energy at 0 K (Hartree): -367.15314
Internal energy at 298.15 K (Hartree): -367.144302
Enthalpy at 298.15 K (Hartree): -367.143358
Free energy at 298.15 K (Hartree): -367.186823
Heat capacity at 298.15 K (cal/mol K): 34.196
Atomization energy at 0 K (kcal/mol): -2065.4797589861
Atomization energy at 298.15 K (kcal/mol): -2079.4870148841
Atomization enthalpy at 298.15 K (kcal/mol): -2091.934910917
Atomization free energy at 298.15 K (kcal/mol): -1917.2527205511