Molecule SMILES: CN1CC2OC(=N)C12C
Rotational constants A, B, C (GHz): 2.48521, 1.57919, 1.30861
Dipole moment mu (Debye): 3.0369
Isotropic polarizability alpha (Bohr^3): 77.36
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1069.9353
Zero-point vibrational energy (Hartree): 0.158479
Internal energy at 0 K (Hartree): -419.174137
Internal energy at 298.15 K (Hartree): -419.165419
Enthalpy at 298.15 K (Hartree): -419.164475
Free energy at 298.15 K (Hartree): -419.207173
Heat capacity at 298.15 K (cal/mol K): 32.876
Atomization energy at 0 K (kcal/mol): -1793.718161266
Atomization energy at 298.15 K (kcal/mol): -1805.133804994
Atomization enthalpy at 298.15 K (kcal/mol): -1815.802713012
Atomization free energy at 298.15 K (kcal/mol): -1664.577436575