Molecule SMILES: c1c2c(n[nH]1)COCO2
Rotational constants A, B, C (GHz): 3.67652, 1.6117, 1.15595
Dipole moment mu (Debye): 1.8647
Isotropic polarizability alpha (Bohr^3): 66.56
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 985.5024
Zero-point vibrational energy (Hartree): 0.116696
Internal energy at 0 K (Hartree): -453.952865
Internal energy at 298.15 K (Hartree): -453.946298
Enthalpy at 298.15 K (Hartree): -453.945354
Free energy at 298.15 K (Hartree): -453.983819
Heat capacity at 298.15 K (cal/mol K): 25.788
Atomization energy at 0 K (kcal/mol): -1518.877376883
Atomization energy at 298.15 K (kcal/mol): -1528.087953985
Atomization enthalpy at 298.15 K (kcal/mol): -1536.384877983
Atomization free energy at 298.15 K (kcal/mol): -1414.916078326