Molecule SMILES: CC(=O)c1c(c[nH]n1)O
Rotational constants A, B, C (GHz): 2.73043, 1.58683, 1.00981
Dipole moment mu (Debye): 3.4043
Isotropic polarizability alpha (Bohr^3): 70.81
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.1766
Electronic spatial extent r2 (Bohr^2): 1104.636
Zero-point vibrational energy (Hartree): 0.113496
Internal energy at 0 K (Hartree): -453.994147
Internal energy at 298.15 K (Hartree): -453.986109
Enthalpy at 298.15 K (Hartree): -453.985165
Free energy at 298.15 K (Hartree): -454.027329
Heat capacity at 298.15 K (cal/mol K): 29.448
Atomization energy at 0 K (kcal/mol): -1544.782203421
Atomization energy at 298.15 K (kcal/mol): -1553.069714784
Atomization enthalpy at 298.15 K (kcal/mol): -1561.366638782
Atomization free energy at 298.15 K (kcal/mol): -1442.2189949161