Molecule SMILES: CN1CC11COC1(C)C
Rotational constants A, B, C (GHz): 2.59081, 1.29217, 1.24837
Dipole moment mu (Debye): 1.6149
Isotropic polarizability alpha (Bohr^3): 82.52
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 1189.707
Zero-point vibrational energy (Hartree): 0.191444
Internal energy at 0 K (Hartree): -404.308292
Internal energy at 298.15 K (Hartree): -404.298381
Enthalpy at 298.15 K (Hartree): -404.297437
Free energy at 298.15 K (Hartree): -404.342609
Heat capacity at 298.15 K (cal/mol K): 37.217
Atomization energy at 0 K (kcal/mol): -2026.163182591
Atomization energy at 298.15 K (kcal/mol): -2039.4964938231
Atomization enthalpy at 298.15 K (kcal/mol): -2051.944389856
Atomization free energy at 298.15 K (kcal/mol): -1878.07796119