Molecule SMILES: CN=C1COCC2CN12
Rotational constants A, B, C (GHz): 2.75851, 1.50779, 1.07926
Dipole moment mu (Debye): 1.897
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1144.4182
Zero-point vibrational energy (Hartree): 0.159969
Internal energy at 0 K (Hartree): -419.171534
Internal energy at 298.15 K (Hartree): -419.163131
Enthalpy at 298.15 K (Hartree): -419.162187
Free energy at 298.15 K (Hartree): -419.20503
Heat capacity at 298.15 K (cal/mol K): 31.308
Atomization energy at 0 K (kcal/mol): -1792.084755339
Atomization energy at 298.15 K (kcal/mol): -1803.698064402
Atomization enthalpy at 298.15 K (kcal/mol): -1814.36697242
Atomization free energy at 298.15 K (kcal/mol): -1663.232684788