Molecule SMILES: CN1C2C3NC2(C=O)C13
Rotational constants A, B, C (GHz): 2.26441, 2.03641, 1.23761
Dipole moment mu (Debye): 1.6532
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): -0.0486
HOMO-LUMO gap (Hartree): 0.1757
Electronic spatial extent r2 (Bohr^2): 1003.5968
Zero-point vibrational energy (Hartree): 0.1349
Internal energy at 0 K (Hartree): -417.885222
Internal energy at 298.15 K (Hartree): -417.877419
Enthalpy at 298.15 K (Hartree): -417.876474
Free energy at 298.15 K (Hartree): -417.917637
Heat capacity at 298.15 K (cal/mol K): 29.69
Atomization energy at 0 K (kcal/mol): -1612.764018445
Atomization energy at 298.15 K (kcal/mol): -1622.97672742
Atomization enthalpy at 298.15 K (kcal/mol): -1632.459015919
Atomization free energy at 298.15 K (kcal/mol): -1496.604572437