Molecule SMILES: CN1CC11COC(=N)C1
Rotational constants A, B, C (GHz): 3.43684, 1.14714, 1.07533
Dipole moment mu (Debye): 3.7322
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1204.1605
Zero-point vibrational energy (Hartree): 0.159829
Internal energy at 0 K (Hartree): -419.195139
Internal energy at 298.15 K (Hartree): -419.186795
Enthalpy at 298.15 K (Hartree): -419.185851
Free energy at 298.15 K (Hartree): -419.228218
Heat capacity at 298.15 K (cal/mol K): 31.888
Atomization energy at 0 K (kcal/mol): -1806.897105284
Atomization energy at 298.15 K (kcal/mol): -1818.5474373781
Atomization enthalpy at 298.15 K (kcal/mol): -1829.216345396
Atomization free energy at 298.15 K (kcal/mol): -1677.78336348