Molecule SMILES: C[NH+]=C(N)CC([O-])=O
Rotational constants A, B, C (GHz): 2.65968, 1.25039, 1.05572
Dipole moment mu (Debye): 1.1805
Isotropic polarizability alpha (Bohr^3): 63.07
HOMO energy (Hartree): -0.1918
LUMO energy (Hartree): 0.0477
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 1158.6356
Zero-point vibrational energy (Hartree): 0.127368
Internal energy at 0 K (Hartree): -417.109311
Internal energy at 298.15 K (Hartree): -417.098825
Enthalpy at 298.15 K (Hartree): -417.097881
Free energy at 298.15 K (Hartree): -417.147208
Heat capacity at 298.15 K (cal/mol K): 33.887
Atomization energy at 0 K (kcal/mol): -1520.554080931
Atomization energy at 298.15 K (kcal/mol): -1528.193375497
Atomization enthalpy at 298.15 K (kcal/mol): -1537.083923009
Atomization free energy at 298.15 K (kcal/mol): -1416.705733994