Molecule SMILES: c1cc([nH]c1CC=O)O
Rotational constants A, B, C (GHz): 3.36341, 1.05129, 0.84538
Dipole moment mu (Debye): 2.3249
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.1878
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.1643
Electronic spatial extent r2 (Bohr^2): 1309.6621
Zero-point vibrational energy (Hartree): 0.123756
Internal energy at 0 K (Hartree): -437.928283
Internal energy at 298.15 K (Hartree): -437.919544
Enthalpy at 298.15 K (Hartree): -437.9186
Free energy at 298.15 K (Hartree): -437.963079
Heat capacity at 298.15 K (cal/mol K): 31.463
Atomization energy at 0 K (kcal/mol): -1652.0561219891
Atomization energy at 298.15 K (kcal/mol): -1660.792929796
Atomization enthalpy at 298.15 K (kcal/mol): -1669.682849799
Atomization free energy at 298.15 K (kcal/mol): -1544.1283390431