Molecule SMILES: O=C1CNC2C3NC3C12
Rotational constants A, B, C (GHz): 2.73653, 1.83021, 1.42416
Dipole moment mu (Debye): 3.4947
Isotropic polarizability alpha (Bohr^3): 70.46
HOMO energy (Hartree): -0.2097
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.1951
Electronic spatial extent r2 (Bohr^2): 935.9915
Zero-point vibrational energy (Hartree): 0.13849
Internal energy at 0 K (Hartree): -417.964811
Internal energy at 298.15 K (Hartree): -417.957849
Enthalpy at 298.15 K (Hartree): -417.956905
Free energy at 298.15 K (Hartree): -417.996257
Heat capacity at 298.15 K (cal/mol K): 27.885
Atomization energy at 0 K (kcal/mol): -1662.706832246
Atomization energy at 298.15 K (kcal/mol): -1673.44727629
Atomization enthalpy at 298.15 K (kcal/mol): -1682.930192298
Atomization free energy at 298.15 K (kcal/mol): -1545.9393300171