Molecule SMILES: CCNC(=[NH2+])CC([O-])=O
Rotational constants A, B, C (GHz): 2.00033, 0.96585, 0.77941
Dipole moment mu (Debye): 1.0821
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.19
LUMO energy (Hartree): 0.042
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1525.1586
Zero-point vibrational energy (Hartree): 0.156002
Internal energy at 0 K (Hartree): -456.400799
Internal energy at 298.15 K (Hartree): -456.389218
Enthalpy at 298.15 K (Hartree): -456.388274
Free energy at 298.15 K (Hartree): -456.440425
Heat capacity at 298.15 K (cal/mol K): 38.62
Atomization energy at 0 K (kcal/mol): -1799.2747534611
Atomization energy at 298.15 K (kcal/mol): -1808.8932114131
Atomization enthalpy at 298.15 K (kcal/mol): -1819.562119431
Atomization free energy at 298.15 K (kcal/mol): -1674.013289408