Molecule SMILES: CN1C(=N)NCCC1=O
Rotational constants A, B, C (GHz): 2.19529, 1.92599, 1.06479
Dipole moment mu (Debye): 4.1599
Isotropic polarizability alpha (Bohr^3): 75.74
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1104.697
Zero-point vibrational energy (Hartree): 0.150424
Internal energy at 0 K (Hartree): -435.326081
Internal energy at 298.15 K (Hartree): -435.317687
Enthalpy at 298.15 K (Hartree): -435.316742
Free energy at 298.15 K (Hartree): -435.35917
Heat capacity at 298.15 K (cal/mol K): 31.513
Atomization energy at 0 K (kcal/mol): -1740.460217418
Atomization energy at 298.15 K (kcal/mol): -1751.189993809
Atomization enthalpy at 298.15 K (kcal/mol): -1761.265278313
Atomization free energy at 298.15 K (kcal/mol): -1617.730124671