Molecule SMILES: c1c[nH]c(c1C=O)CO
Rotational constants A, B, C (GHz): 2.68829, 1.25737, 0.86695
Dipole moment mu (Debye): 5.6458
Isotropic polarizability alpha (Bohr^3): 76
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.1931
Electronic spatial extent r2 (Bohr^2): 1260.1557
Zero-point vibrational energy (Hartree): 0.124969
Internal energy at 0 K (Hartree): -437.931565
Internal energy at 298.15 K (Hartree): -437.923095
Enthalpy at 298.15 K (Hartree): -437.922151
Free energy at 298.15 K (Hartree): -437.965246
Heat capacity at 298.15 K (cal/mol K): 30.588
Atomization energy at 0 K (kcal/mol): -1654.1156065271
Atomization energy at 298.15 K (kcal/mol): -1663.021214255
Atomization enthalpy at 298.15 K (kcal/mol): -1671.911134258
Atomization free energy at 298.15 K (kcal/mol): -1545.488151046