Molecule SMILES: NCC(N)=[NH+]CC([O-])=O
Rotational constants A, B, C (GHz): 4.6076, 0.69642, 0.6178
Dipole moment mu (Debye): 7.9327
Isotropic polarizability alpha (Bohr^3): 72.35
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1735.4033
Zero-point vibrational energy (Hartree): 0.147799
Internal energy at 0 K (Hartree): -472.444852
Internal energy at 298.15 K (Hartree): -472.435049
Enthalpy at 298.15 K (Hartree): -472.434105
Free energy at 298.15 K (Hartree): -472.480626
Heat capacity at 298.15 K (cal/mol K): 35.019
Atomization energy at 0 K (kcal/mol): -1678.314236094
Atomization energy at 298.15 K (kcal/mol): -1688.159224795
Atomization enthalpy at 298.15 K (kcal/mol): -1698.235136808
Atomization free energy at 298.15 K (kcal/mol): -1557.01298134