Molecule SMILES: NC1=[NH+]C(CC1)C([O-])=O
Rotational constants A, B, C (GHz): 3.38657, 1.1465, 0.90212
Dipole moment mu (Debye): 6.6279
Isotropic polarizability alpha (Bohr^3): 70.69
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 1247.7107
Zero-point vibrational energy (Hartree): 0.137788
Internal energy at 0 K (Hartree): -455.213034
Internal energy at 298.15 K (Hartree): -455.204687
Enthalpy at 298.15 K (Hartree): -455.203743
Free energy at 298.15 K (Hartree): -455.246628
Heat capacity at 298.15 K (cal/mol K): 31.159
Atomization energy at 0 K (kcal/mol): -1681.79314599
Atomization energy at 298.15 K (kcal/mol): -1691.66386256
Atomization enthalpy at 298.15 K (kcal/mol): -1701.146778568
Atomization free energy at 298.15 K (kcal/mol): -1566.117509421