Molecule SMILES: NC=[NH+]CC(O)C([O-])=O
Rotational constants A, B, C (GHz): 2.50007, 1.50022, 1.09223
Dipole moment mu (Debye): 1.7409
Isotropic polarizability alpha (Bohr^3): 64.93
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1106.5378
Zero-point vibrational energy (Hartree): 0.137492
Internal energy at 0 K (Hartree): -492.305997
Internal energy at 298.15 K (Hartree): -492.297435
Enthalpy at 298.15 K (Hartree): -492.296491
Free energy at 298.15 K (Hartree): -492.339773
Heat capacity at 298.15 K (cal/mol K): 32.029
Atomization energy at 0 K (kcal/mol): -1603.452412394
Atomization energy at 298.15 K (kcal/mol): -1613.18758702
Atomization enthalpy at 298.15 K (kcal/mol): -1622.6705030281
Atomization free energy at 298.15 K (kcal/mol): -1487.634958791