Molecule SMILES: N=C1C2OCC22CCN12
Rotational constants A, B, C (GHz): 2.33249, 2.16905, 1.30215
Dipole moment mu (Debye): 4.111
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 970.0033
Zero-point vibrational energy (Hartree): 0.137432
Internal energy at 0 K (Hartree): -417.935159
Internal energy at 298.15 K (Hartree): -417.928026
Enthalpy at 298.15 K (Hartree): -417.927082
Free energy at 298.15 K (Hartree): -417.966742
Heat capacity at 298.15 K (cal/mol K): 27.92
Atomization energy at 0 K (kcal/mol): -1644.099935378
Atomization energy at 298.15 K (kcal/mol): -1654.733075383
Atomization enthalpy at 298.15 K (kcal/mol): -1664.215991391
Atomization free energy at 298.15 K (kcal/mol): -1527.418401882