Molecule SMILES: C(c1[nH]c(=O)[nH]n1)O
Rotational constants A, B, C (GHz): 5.05883, 1.43858, 1.14903
Dipole moment mu (Debye): 4.3077
Isotropic polarizability alpha (Bohr^3): 56.08
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 962.0047
Zero-point vibrational energy (Hartree): 0.097019
Internal energy at 0 K (Hartree): -431.954171
Internal energy at 298.15 K (Hartree): -431.946822
Enthalpy at 298.15 K (Hartree): -431.945878
Free energy at 298.15 K (Hartree): -431.986171
Heat capacity at 298.15 K (cal/mol K): 26.2
Atomization energy at 0 K (kcal/mol): -1274.940783241
Atomization energy at 298.15 K (kcal/mol): -1281.882287799
Atomization enthalpy at 298.15 K (kcal/mol): -1288.993847296
Atomization free energy at 298.15 K (kcal/mol): -1187.1403514701