Molecule SMILES: CN1CC2(C)OCCC12
Rotational constants A, B, C (GHz): 2.35393, 1.63169, 1.23982
Dipole moment mu (Debye): 1.4615
Isotropic polarizability alpha (Bohr^3): 82.55
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.296
Electronic spatial extent r2 (Bohr^2): 1132.5902
Zero-point vibrational energy (Hartree): 0.19438
Internal energy at 0 K (Hartree): -404.340231
Internal energy at 298.15 K (Hartree): -404.331415
Enthalpy at 298.15 K (Hartree): -404.330471
Free energy at 298.15 K (Hartree): -404.37331
Heat capacity at 298.15 K (cal/mol K): 34.258
Atomization energy at 0 K (kcal/mol): -2046.205192542
Atomization energy at 298.15 K (kcal/mol): -2060.225626129
Atomization enthalpy at 298.15 K (kcal/mol): -2072.673522162
Atomization free energy at 298.15 K (kcal/mol): -1897.343114999