Molecule SMILES: CC(=O)c1c[nH]c(n1)O
Rotational constants A, B, C (GHz): 4.02269, 1.09208, 0.86344
Dipole moment mu (Debye): 4.0594
Isotropic polarizability alpha (Bohr^3): 70.1
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.1929
Electronic spatial extent r2 (Bohr^2): 1257.3022
Zero-point vibrational energy (Hartree): 0.112955
Internal energy at 0 K (Hartree): -454.016094
Internal energy at 298.15 K (Hartree): -454.007791
Enthalpy at 298.15 K (Hartree): -454.006847
Free energy at 298.15 K (Hartree): -454.049364
Heat capacity at 298.15 K (cal/mol K): 30.351
Atomization energy at 0 K (kcal/mol): -1558.5541434441
Atomization energy at 298.15 K (kcal/mol): -1566.675364922
Atomization enthalpy at 298.15 K (kcal/mol): -1574.97228892
Atomization free energy at 298.15 K (kcal/mol): -1456.046155731