Molecule SMILES: C[NH+]=C(N)CCC([O-])=O
Rotational constants A, B, C (GHz): 4.48305, 0.78358, 0.69757
Dipole moment mu (Debye): 8.893
Isotropic polarizability alpha (Bohr^3): 74.55
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 1598.4176
Zero-point vibrational energy (Hartree): 0.158753
Internal energy at 0 K (Hartree): -456.399822
Internal energy at 298.15 K (Hartree): -456.389867
Enthalpy at 298.15 K (Hartree): -456.388923
Free energy at 298.15 K (Hartree): -456.435792
Heat capacity at 298.15 K (cal/mol K): 34.937
Atomization energy at 0 K (kcal/mol): -1798.661677168
Atomization energy at 298.15 K (kcal/mol): -1809.300464754
Atomization enthalpy at 298.15 K (kcal/mol): -1819.969372772
Atomization free energy at 298.15 K (kcal/mol): -1671.106040211