Molecule SMILES: CN=C1C2OCC2N1C
Rotational constants A, B, C (GHz): 2.81764, 1.42725, 1.08643
Dipole moment mu (Debye): 3.8028
Isotropic polarizability alpha (Bohr^3): 79.62
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1162.4834
Zero-point vibrational energy (Hartree): 0.158856
Internal energy at 0 K (Hartree): -419.157492
Internal energy at 298.15 K (Hartree): -419.14856
Enthalpy at 298.15 K (Hartree): -419.147616
Free energy at 298.15 K (Hartree): -419.191379
Heat capacity at 298.15 K (cal/mol K): 32.189
Atomization energy at 0 K (kcal/mol): -1783.273273961
Atomization energy at 298.15 K (kcal/mol): -1794.554630763
Atomization enthalpy at 298.15 K (kcal/mol): -1805.223538781
Atomization free energy at 298.15 K (kcal/mol): -1654.666559429