Molecule SMILES: N=C1OC2CC3CN3C12
Rotational constants A, B, C (GHz): 3.11548, 1.74961, 1.3955
Dipole moment mu (Debye): 3.131
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 939.9058
Zero-point vibrational energy (Hartree): 0.138638
Internal energy at 0 K (Hartree): -417.981149
Internal energy at 298.15 K (Hartree): -417.974376
Enthalpy at 298.15 K (Hartree): -417.973431
Free energy at 298.15 K (Hartree): -418.012327
Heat capacity at 298.15 K (cal/mol K): 27.215
Atomization energy at 0 K (kcal/mol): -1672.9590742881
Atomization energy at 298.15 K (kcal/mol): -1683.818117533
Atomization enthalpy at 298.15 K (kcal/mol): -1693.300406032
Atomization free energy at 298.15 K (kcal/mol): -1556.023399647