Molecule SMILES: Cc1c(cco1)O
Rotational constants A, B, C (GHz): 3.65621, 3.38968, 1.77845
Dipole moment mu (Debye): 1.5353
Isotropic polarizability alpha (Bohr^3): 56.4
HOMO energy (Hartree): -0.1959
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 674.4643
Zero-point vibrational energy (Hartree): 0.101384
Internal energy at 0 K (Hartree): -344.481904
Internal energy at 298.15 K (Hartree): -344.475038
Enthalpy at 298.15 K (Hartree): -344.474094
Free energy at 298.15 K (Hartree): -344.512774
Heat capacity at 298.15 K (cal/mol K): 24.393
Atomization energy at 0 K (kcal/mol): -1328.592175232
Atomization energy at 298.15 K (kcal/mol): -1335.838021655
Atomization enthalpy at 298.15 K (kcal/mol): -1342.950208661
Atomization free energy at 298.15 K (kcal/mol): -1243.448616567