Molecule SMILES: CC1NCC(=O)NC1=N
Rotational constants A, B, C (GHz): 2.91152, 1.38976, 0.97381
Dipole moment mu (Debye): 1.8449
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1185.5596
Zero-point vibrational energy (Hartree): 0.149872
Internal energy at 0 K (Hartree): -435.314645
Internal energy at 298.15 K (Hartree): -435.306355
Enthalpy at 298.15 K (Hartree): -435.305411
Free energy at 298.15 K (Hartree): -435.347643
Heat capacity at 298.15 K (cal/mol K): 31.628
Atomization energy at 0 K (kcal/mol): -1733.284024494
Atomization energy at 298.15 K (kcal/mol): -1744.079061821
Atomization enthalpy at 298.15 K (kcal/mol): -1754.154973834
Atomization free energy at 298.15 K (kcal/mol): -1610.496828428