Molecule SMILES: c1nc2c(o1)COCO2
Rotational constants A, B, C (GHz): 3.68857, 1.66395, 1.18423
Dipole moment mu (Debye): 2.4431
Isotropic polarizability alpha (Bohr^3): 62.55
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 954.1173
Zero-point vibrational energy (Hartree): 0.104259
Internal energy at 0 K (Hartree): -473.839155
Internal energy at 298.15 K (Hartree): -473.832851
Enthalpy at 298.15 K (Hartree): -473.831907
Free energy at 298.15 K (Hartree): -473.870011
Heat capacity at 298.15 K (cal/mol K): 24.232
Atomization energy at 0 K (kcal/mol): -1459.7942669881
Atomization energy at 298.15 K (kcal/mol): -1468.2813262131
Atomization enthalpy at 298.15 K (kcal/mol): -1475.9852542061
Atomization free energy at 298.15 K (kcal/mol): -1362.5090366821