Molecule SMILES: NC(=[NH2+])CNCC([O-])=O
Rotational constants A, B, C (GHz): 3.21928, 0.91037, 0.82876
Dipole moment mu (Debye): 4.965
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.1895
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1413.0892
Zero-point vibrational energy (Hartree): 0.147449
Internal energy at 0 K (Hartree): -472.417424
Internal energy at 298.15 K (Hartree): -472.407539
Enthalpy at 298.15 K (Hartree): -472.406594
Free energy at 298.15 K (Hartree): -472.452723
Heat capacity at 298.15 K (cal/mol K): 36.259
Atomization energy at 0 K (kcal/mol): -1661.102919242
Atomization energy at 298.15 K (kcal/mol): -1670.896452205
Atomization enthalpy at 298.15 K (kcal/mol): -1680.971736709
Atomization free energy at 298.15 K (kcal/mol): -1539.503597713