Molecule SMILES: C1C2OC3(CC4NC34)C12
Rotational constants A, B, C (GHz): 4.11848, 1.32496, 1.2974
Dipole moment mu (Debye): 2.9948
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 1034.7594
Zero-point vibrational energy (Hartree): 0.148325
Internal energy at 0 K (Hartree): -401.850984
Internal energy at 298.15 K (Hartree): -401.843931
Enthalpy at 298.15 K (Hartree): -401.842987
Free energy at 298.15 K (Hartree): -401.882336
Heat capacity at 298.15 K (cal/mol K): 28.821
Atomization energy at 0 K (kcal/mol): -1739.883536647
Atomization energy at 298.15 K (kcal/mol): -1751.456057625
Atomization enthalpy at 298.15 K (kcal/mol): -1761.531969638
Atomization free energy at 298.15 K (kcal/mol): -1616.679674605