Molecule SMILES: CN1CC2COC(=N)C12
Rotational constants A, B, C (GHz): 2.32993, 1.93364, 1.25326
Dipole moment mu (Debye): 2.7974
Isotropic polarizability alpha (Bohr^3): 76.56
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 1034.836
Zero-point vibrational energy (Hartree): 0.161245
Internal energy at 0 K (Hartree): -419.198126
Internal energy at 298.15 K (Hartree): -419.190173
Enthalpy at 298.15 K (Hartree): -419.189229
Free energy at 298.15 K (Hartree): -419.230711
Heat capacity at 298.15 K (cal/mol K): 30.355
Atomization energy at 0 K (kcal/mol): -1808.771474667
Atomization energy at 298.15 K (kcal/mol): -1820.6671627801
Atomization enthalpy at 298.15 K (kcal/mol): -1831.336070798
Atomization free energy at 298.15 K (kcal/mol): -1679.347743417