Molecule SMILES: c1c[nH]c(c1C=O)O
Rotational constants A, B, C (GHz): 3.51043, 1.87053, 1.2203
Dipole moment mu (Debye): 4.6838
Isotropic polarizability alpha (Bohr^3): 64.19
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.1895
Electronic spatial extent r2 (Bohr^2): 901.3306
Zero-point vibrational energy (Hartree): 0.096248
Internal energy at 0 K (Hartree): -398.648957
Internal energy at 298.15 K (Hartree): -398.641958
Enthalpy at 298.15 K (Hartree): -398.641014
Free energy at 298.15 K (Hartree): -398.680093
Heat capacity at 298.15 K (cal/mol K): 26.005
Atomization energy at 0 K (kcal/mol): -1380.9672139171
Atomization energy at 298.15 K (kcal/mol): -1388.129601643
Atomization enthalpy at 298.15 K (kcal/mol): -1395.24116114
Atomization free energy at 298.15 K (kcal/mol): -1293.240828208