Molecule SMILES: NCC(=[NH2+])NCC([O-])=O
Rotational constants A, B, C (GHz): 4.60781, 0.69639, 0.61778
Dipole moment mu (Debye): 7.9332
Isotropic polarizability alpha (Bohr^3): 72.35
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 1735.4591
Zero-point vibrational energy (Hartree): 0.147801
Internal energy at 0 K (Hartree): -472.44485
Internal energy at 298.15 K (Hartree): -472.435048
Enthalpy at 298.15 K (Hartree): -472.434104
Free energy at 298.15 K (Hartree): -472.480622
Heat capacity at 298.15 K (cal/mol K): 35.017
Atomization energy at 0 K (kcal/mol): -1678.312981076
Atomization energy at 298.15 K (kcal/mol): -1688.158597286
Atomization enthalpy at 298.15 K (kcal/mol): -1698.234509299
Atomization free energy at 298.15 K (kcal/mol): -1557.010471304