Molecule SMILES: CCN1C(=N)NCC1=O
Rotational constants A, B, C (GHz): 2.08988, 1.79833, 1.05374
Dipole moment mu (Debye): 2.9441
Isotropic polarizability alpha (Bohr^3): 75.45
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 1144.1762
Zero-point vibrational energy (Hartree): 0.149378
Internal energy at 0 K (Hartree): -435.333631
Internal energy at 298.15 K (Hartree): -435.324888
Enthalpy at 298.15 K (Hartree): -435.323944
Free energy at 298.15 K (Hartree): -435.367496
Heat capacity at 298.15 K (cal/mol K): 32.169
Atomization energy at 0 K (kcal/mol): -1745.197910368
Atomization energy at 298.15 K (kcal/mol): -1755.708686118
Atomization enthalpy at 298.15 K (kcal/mol): -1765.784598131
Atomization free energy at 298.15 K (kcal/mol): -1622.954764605