Molecule SMILES: C1CC11COCC11CN1
Rotational constants A, B, C (GHz): 2.07518, 2.01107, 1.26828
Dipole moment mu (Debye): 2.3921
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 1052.8835
Zero-point vibrational energy (Hartree): 0.172412
Internal energy at 0 K (Hartree): -403.105255
Internal energy at 298.15 K (Hartree): -403.097204
Enthalpy at 298.15 K (Hartree): -403.09626
Free energy at 298.15 K (Hartree): -403.138091
Heat capacity at 298.15 K (cal/mol K): 31.476
Atomization energy at 0 K (kcal/mol): -1899.0982576721
Atomization energy at 298.15 K (kcal/mol): -1911.821630156
Atomization enthalpy at 298.15 K (kcal/mol): -1923.083534179
Atomization free energy at 298.15 K (kcal/mol): -1763.454657214