Molecule SMILES: CC1=NCCN1C=O
Rotational constants A, B, C (GHz): 3.52222, 1.94151, 1.28133
Dipole moment mu (Debye): 2.8498
Isotropic polarizability alpha (Bohr^3): 68.74
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 921.6476
Zero-point vibrational energy (Hartree): 0.13147
Internal energy at 0 K (Hartree): -379.970592
Internal energy at 298.15 K (Hartree): -379.962791
Enthalpy at 298.15 K (Hartree): -379.961847
Free energy at 298.15 K (Hartree): -380.003545
Heat capacity at 298.15 K (cal/mol K): 27.421
Atomization energy at 0 K (kcal/mol): -1570.182512723
Atomization energy at 298.15 K (kcal/mol): -1579.507296463
Atomization enthalpy at 298.15 K (kcal/mol): -1588.397843975
Atomization free energy at 298.15 K (kcal/mol): -1463.487784962