Molecule SMILES: c1c(n[nH]c1C=O)CO
Rotational constants A, B, C (GHz): 5.19254, 0.88813, 0.76731
Dipole moment mu (Debye): 2.7858
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0629
HOMO-LUMO gap (Hartree): 0.1921
Electronic spatial extent r2 (Bohr^2): 1394.3408
Zero-point vibrational energy (Hartree): 0.113373
Internal energy at 0 K (Hartree): -453.972035
Internal energy at 298.15 K (Hartree): -453.96367
Enthalpy at 298.15 K (Hartree): -453.962726
Free energy at 298.15 K (Hartree): -454.006096
Heat capacity at 298.15 K (cal/mol K): 29.382
Atomization energy at 0 K (kcal/mol): -1530.906724413
Atomization energy at 298.15 K (kcal/mol): -1538.989040333
Atomization enthalpy at 298.15 K (kcal/mol): -1547.285964331
Atomization free energy at 298.15 K (kcal/mol): -1428.895096319