Molecule SMILES: Cc1nc2n(n1)cco2
Rotational constants A, B, C (GHz): 5.4428, 1.36265, 1.09722
Dipole moment mu (Debye): 2.8015
Isotropic polarizability alpha (Bohr^3): 69.44
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 1038.5988
Zero-point vibrational energy (Hartree): 0.103442
Internal energy at 0 K (Hartree): -432.89513
Internal energy at 298.15 K (Hartree): -432.888353
Enthalpy at 298.15 K (Hartree): -432.887409
Free energy at 298.15 K (Hartree): -432.926467
Heat capacity at 298.15 K (cal/mol K): 25.521
Atomization energy at 0 K (kcal/mol): -1470.719826187
Atomization energy at 298.15 K (kcal/mol): -1478.910073655
Atomization enthalpy at 298.15 K (kcal/mol): -1486.614001648
Atomization free energy at 298.15 K (kcal/mol): -1373.632261216