Molecule SMILES: N=C1OCC2C3NC3C12
Rotational constants A, B, C (GHz): 2.92661, 1.78714, 1.4151
Dipole moment mu (Debye): 4.0949
Isotropic polarizability alpha (Bohr^3): 72.09
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 939.1618
Zero-point vibrational energy (Hartree): 0.139119
Internal energy at 0 K (Hartree): -417.971309
Internal energy at 298.15 K (Hartree): -417.964474
Enthalpy at 298.15 K (Hartree): -417.96353
Free energy at 298.15 K (Hartree): -418.002695
Heat capacity at 298.15 K (cal/mol K): 27.203
Atomization energy at 0 K (kcal/mol): -1666.7843857281
Atomization energy at 298.15 K (kcal/mol): -1677.604523415
Atomization enthalpy at 298.15 K (kcal/mol): -1687.087439423
Atomization free energy at 298.15 K (kcal/mol): -1549.979232959