Molecule SMILES: CN=C1OCC2C(C)N12
Rotational constants A, B, C (GHz): 2.88729, 1.38654, 1.2186
Dipole moment mu (Debye): 3.567
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1123.064
Zero-point vibrational energy (Hartree): 0.159444
Internal energy at 0 K (Hartree): -419.196355
Internal energy at 298.15 K (Hartree): -419.187538
Enthalpy at 298.15 K (Hartree): -419.186594
Free energy at 298.15 K (Hartree): -419.230505
Heat capacity at 298.15 K (cal/mol K): 32.043
Atomization energy at 0 K (kcal/mol): -1807.660156228
Atomization energy at 298.15 K (kcal/mol): -1819.013676565
Atomization enthalpy at 298.15 K (kcal/mol): -1829.682584583
Atomization free energy at 298.15 K (kcal/mol): -1679.218476563