Molecule SMILES: c1[nH]c2c(n1)C(=O)OC2
Rotational constants A, B, C (GHz): 3.44549, 1.6735, 1.13446
Dipole moment mu (Debye): 7.9343
Isotropic polarizability alpha (Bohr^3): 65.21
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 967.9229
Zero-point vibrational energy (Hartree): 0.092925
Internal energy at 0 K (Hartree): -452.80825
Internal energy at 298.15 K (Hartree): -452.801922
Enthalpy at 298.15 K (Hartree): -452.800978
Free energy at 298.15 K (Hartree): -452.839082
Heat capacity at 298.15 K (cal/mol K): 24.177
Atomization energy at 0 K (kcal/mol): -1428.4727827621
Atomization energy at 298.15 K (kcal/mol): -1436.056229027
Atomization enthalpy at 298.15 K (kcal/mol): -1443.167161015
Atomization free energy at 298.15 K (kcal/mol): -1337.8058898791