Molecule SMILES: c1c[nH]c2c1[nH]c(=O)o2
Rotational constants A, B, C (GHz): 5.27295, 1.34456, 1.07137
Dipole moment mu (Debye): 4.2857
Isotropic polarizability alpha (Bohr^3): 65.31
HOMO energy (Hartree): -0.189
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1015.6972
Zero-point vibrational energy (Hartree): 0.091789
Internal energy at 0 K (Hartree): -452.803604
Internal energy at 298.15 K (Hartree): -452.796586
Enthalpy at 298.15 K (Hartree): -452.795642
Free energy at 298.15 K (Hartree): -452.835491
Heat capacity at 298.15 K (cal/mol K): 26.37
Atomization energy at 0 K (kcal/mol): -1425.557375948
Atomization energy at 298.15 K (kcal/mol): -1432.707841003
Atomization enthalpy at 298.15 K (kcal/mol): -1439.818772991
Atomization free energy at 298.15 K (kcal/mol): -1335.55250506