Molecule SMILES: CN1CC2OC(=N)CC12
Rotational constants A, B, C (GHz): 3.43956, 1.28821, 1.11345
Dipole moment mu (Debye): 3.6245
Isotropic polarizability alpha (Bohr^3): 77.72
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1149.124
Zero-point vibrational energy (Hartree): 0.160562
Internal energy at 0 K (Hartree): -419.205332
Internal energy at 298.15 K (Hartree): -419.197354
Enthalpy at 298.15 K (Hartree): -419.196409
Free energy at 298.15 K (Hartree): -419.238072
Heat capacity at 298.15 K (cal/mol K): 30.598
Atomization energy at 0 K (kcal/mol): -1813.293304521
Atomization energy at 298.15 K (kcal/mol): -1825.173304909
Atomization enthalpy at 298.15 K (kcal/mol): -1835.841585418
Atomization free energy at 298.15 K (kcal/mol): -1683.966837166