Molecule SMILES: CC1=[NH+]C=C(N1)C([O-])=O
Rotational constants A, B, C (GHz): 4.07305, 1.10694, 0.87518
Dipole moment mu (Debye): 12.916
Isotropic polarizability alpha (Bohr^3): 70.79
HOMO energy (Hartree): -0.1933
LUMO energy (Hartree): -0.04
HOMO-LUMO gap (Hartree): 0.1534
Electronic spatial extent r2 (Bohr^2): 1252.5846
Zero-point vibrational energy (Hartree): 0.113187
Internal energy at 0 K (Hartree): -453.998882
Internal energy at 298.15 K (Hartree): -453.990605
Enthalpy at 298.15 K (Hartree): -453.989661
Free energy at 298.15 K (Hartree): -454.032996
Heat capacity at 298.15 K (cal/mol K): 29.197
Atomization energy at 0 K (kcal/mol): -1547.753458536
Atomization energy at 298.15 K (kcal/mol): -1555.8909952481
Atomization enthalpy at 298.15 K (kcal/mol): -1564.1879192461
Atomization free energy at 298.15 K (kcal/mol): -1445.7750884191