Molecule SMILES: c1c(c(n[nH]1)O)CC=O
Rotational constants A, B, C (GHz): 3.12551, 1.09575, 0.8684
Dipole moment mu (Debye): 2.9507
Isotropic polarizability alpha (Bohr^3): 68.47
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1264.5484
Zero-point vibrational energy (Hartree): 0.112819
Internal energy at 0 K (Hartree): -453.974752
Internal energy at 298.15 K (Hartree): -453.966334
Enthalpy at 298.15 K (Hartree): -453.96539
Free energy at 298.15 K (Hartree): -454.009796
Heat capacity at 298.15 K (cal/mol K): 29.872
Atomization energy at 0 K (kcal/mol): -1532.611666366
Atomization energy at 298.15 K (kcal/mol): -1540.6607243091
Atomization enthalpy at 298.15 K (kcal/mol): -1548.957648307
Atomization free energy at 298.15 K (kcal/mol): -1431.216879619