Molecule SMILES: OC12CN3C4C3C1NC24
Rotational constants A, B, C (GHz): 2.8963, 2.25342, 1.70665
Dipole moment mu (Debye): 1.8493
Isotropic polarizability alpha (Bohr^3): 68.95
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.2986
Electronic spatial extent r2 (Bohr^2): 821.9781
Zero-point vibrational energy (Hartree): 0.14003
Internal energy at 0 K (Hartree): -417.953155
Internal energy at 298.15 K (Hartree): -417.947235
Enthalpy at 298.15 K (Hartree): -417.946291
Free energy at 298.15 K (Hartree): -417.982972
Heat capacity at 298.15 K (cal/mol K): 26.064
Atomization energy at 0 K (kcal/mol): -1655.392587342
Atomization energy at 298.15 K (kcal/mol): -1666.786895764
Atomization enthalpy at 298.15 K (kcal/mol): -1676.269811772
Atomization free energy at 298.15 K (kcal/mol): -1537.6028729521