Molecule SMILES: c1c(c(n[nH]1)O)OC=O
Rotational constants A, B, C (GHz): 3.57439, 1.17112, 0.90945
Dipole moment mu (Debye): 4.8075
Isotropic polarizability alpha (Bohr^3): 61.68
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 1172.7855
Zero-point vibrational energy (Hartree): 0.089484
Internal energy at 0 K (Hartree): -489.910475
Internal energy at 298.15 K (Hartree): -489.902553
Enthalpy at 298.15 K (Hartree): -489.901609
Free energy at 298.15 K (Hartree): -489.943706
Heat capacity at 298.15 K (cal/mol K): 28.202
Atomization energy at 0 K (kcal/mol): -1355.944037524
Atomization energy at 298.15 K (kcal/mol): -1362.526606934
Atomization enthalpy at 298.15 K (kcal/mol): -1369.637538922
Atomization free energy at 298.15 K (kcal/mol): -1266.52651506