Molecule SMILES: c1c(c(co1)O)CO
Rotational constants A, B, C (GHz): 3.30977, 1.79845, 1.17377
Dipole moment mu (Debye): 1.8679
Isotropic polarizability alpha (Bohr^3): 59.24
HOMO energy (Hartree): -0.2065
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 947.827
Zero-point vibrational energy (Hartree): 0.106854
Internal energy at 0 K (Hartree): -419.684732
Internal energy at 298.15 K (Hartree): -419.677011
Enthalpy at 298.15 K (Hartree): -419.676066
Free energy at 298.15 K (Hartree): -419.717257
Heat capacity at 298.15 K (cal/mol K): 27.777
Atomization energy at 0 K (kcal/mol): -1415.3446669731
Atomization energy at 298.15 K (kcal/mol): -1422.942545945
Atomization enthalpy at 298.15 K (kcal/mol): -1430.646473938
Atomization free energy at 298.15 K (kcal/mol): -1321.8564936261