Molecule SMILES: CN1CC11COC11CC1
Rotational constants A, B, C (GHz): 2.84425, 1.34623, 1.17203
Dipole moment mu (Debye): 1.7585
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 1157.5265
Zero-point vibrational energy (Hartree): 0.16953
Internal energy at 0 K (Hartree): -403.075817
Internal energy at 298.15 K (Hartree): -403.067122
Enthalpy at 298.15 K (Hartree): -403.066177
Free energy at 298.15 K (Hartree): -403.109056
Heat capacity at 298.15 K (cal/mol K): 33.357
Atomization energy at 0 K (kcal/mol): -1880.62564773
Atomization energy at 298.15 K (kcal/mol): -1892.944904418
Atomization enthalpy at 298.15 K (kcal/mol): -1904.206180932
Atomization free energy at 298.15 K (kcal/mol): -1745.234933399