Molecule SMILES: CC[NH+]=C(N)CC([O-])=O
Rotational constants A, B, C (GHz): 2.00005, 0.966, 0.77947
Dipole moment mu (Debye): 1.082
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): 1525.0807
Zero-point vibrational energy (Hartree): 0.156003
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): -1799.274753461
Atomization energy at 298.15 K (kcal/mol): -1808.8932114131
Atomization enthalpy at 298.15 K (kcal/mol): -1819.5621194311
Atomization free energy at 298.15 K (kcal/mol): -1674.013289408