Molecule SMILES: NC=[NH+]CCC([O-])=O
Rotational constants A, B, C (GHz): 4.02345, 1.22534, 0.98209
Dipole moment mu (Debye): 8.4577
Isotropic polarizability alpha (Bohr^3): 65.99
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 1140.5843
Zero-point vibrational energy (Hartree): 0.130057
Internal energy at 0 K (Hartree): -417.07175
Internal energy at 298.15 K (Hartree): -417.063379
Enthalpy at 298.15 K (Hartree): -417.062435
Free energy at 298.15 K (Hartree): -417.105068
Heat capacity at 298.15 K (cal/mol K): 29.963
Atomization energy at 0 K (kcal/mol): -1496.984215382
Atomization energy at 298.15 K (kcal/mol): -1505.950691483
Atomization enthalpy at 298.15 K (kcal/mol): -1514.841238995
Atomization free energy at 298.15 K (kcal/mol): -1390.262504734