Molecule SMILES: CC1=[NH+]C(CN1)C([O-])=O
Rotational constants A, B, C (GHz): 2.96929, 1.33195, 1.06214
Dipole moment mu (Debye): 10.2569
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.1962
LUMO energy (Hartree): -0.0456
HOMO-LUMO gap (Hartree): 0.1506
Electronic spatial extent r2 (Bohr^2): 1140.2756
Zero-point vibrational energy (Hartree): 0.135537
Internal energy at 0 K (Hartree): -455.182818
Internal energy at 298.15 K (Hartree): -455.174012
Enthalpy at 298.15 K (Hartree): -455.173068
Free energy at 298.15 K (Hartree): -455.217342
Heat capacity at 298.15 K (cal/mol K): 31.229
Atomization energy at 0 K (kcal/mol): -1662.832334046
Atomization energy at 298.15 K (kcal/mol): -1672.4150239851
Atomization enthalpy at 298.15 K (kcal/mol): -1681.897939993
Atomization free energy at 298.15 K (kcal/mol): -1547.740280847