Molecule SMILES: NC1=[NH+]CC(O1)C([O-])=O
Rotational constants A, B, C (GHz): 2.93015, 1.77571, 1.44721
Dipole moment mu (Debye): 2.7472
Isotropic polarizability alpha (Bohr^3): 59.56
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 903.9027
Zero-point vibrational energy (Hartree): 0.114741
Internal energy at 0 K (Hartree): -491.115193
Internal energy at 298.15 K (Hartree): -491.108086
Enthalpy at 298.15 K (Hartree): -491.107142
Free energy at 298.15 K (Hartree): -491.146528
Heat capacity at 298.15 K (cal/mol K): 28.047
Atomization energy at 0 K (kcal/mol): -1484.063805072
Atomization energy at 298.15 K (kcal/mol): -1492.934899805
Atomization enthalpy at 298.15 K (kcal/mol): -1501.2318238031
Atomization free energy at 298.15 K (kcal/mol): -1380.085563772