Molecule SMILES: C1CC11COCC2CN12
Rotational constants A, B, C (GHz): 2.71329, 1.68772, 1.26007
Dipole moment mu (Debye): 1.3206
Isotropic polarizability alpha (Bohr^3): 78.94
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 1052.2735
Zero-point vibrational energy (Hartree): 0.172855
Internal energy at 0 K (Hartree): -403.099308
Internal energy at 298.15 K (Hartree): -403.091743
Enthalpy at 298.15 K (Hartree): -403.090799
Free energy at 298.15 K (Hartree): -403.131128
Heat capacity at 298.15 K (cal/mol K): 30.708
Atomization energy at 0 K (kcal/mol): -1895.3664616491
Atomization energy at 298.15 K (kcal/mol): -1908.394803507
Atomization enthalpy at 298.15 K (kcal/mol): -1919.65670753
Atomization free energy at 298.15 K (kcal/mol): -1759.085312047