Molecule SMILES: c1c(c(n[nH]1)CC=O)O
Rotational constants A, B, C (GHz): 3.15696, 1.37183, 1.00204
Dipole moment mu (Debye): 1.9839
Isotropic polarizability alpha (Bohr^3): 68.08
HOMO energy (Hartree): -0.2075
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.1648
Electronic spatial extent r2 (Bohr^2): 1116.4751
Zero-point vibrational energy (Hartree): 0.11325
Internal energy at 0 K (Hartree): -453.973012
Internal energy at 298.15 K (Hartree): -453.965152
Enthalpy at 298.15 K (Hartree): -453.964208
Free energy at 298.15 K (Hartree): -454.005804
Heat capacity at 298.15 K (cal/mol K): 29.137
Atomization energy at 0 K (kcal/mol): -1531.519800706
Atomization energy at 298.15 K (kcal/mol): -1539.919008671
Atomization enthalpy at 298.15 K (kcal/mol): -1548.215932669
Atomization free energy at 298.15 K (kcal/mol): -1428.7118636911