Molecule SMILES: CC1=CC(O)C2OC12
Rotational constants A, B, C (GHz): 3.67558, 1.88106, 1.44518
Dipole moment mu (Debye): 2.4173
Isotropic polarizability alpha (Bohr^3): 65.48
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 883.3257
Zero-point vibrational energy (Hartree): 0.130466
Internal energy at 0 K (Hartree): -383.72558
Internal energy at 298.15 K (Hartree): -383.718316
Enthalpy at 298.15 K (Hartree): -383.717372
Free energy at 298.15 K (Hartree): -383.756886
Heat capacity at 298.15 K (cal/mol K): 27.77
Atomization energy at 0 K (kcal/mol): -1577.310387454
Atomization energy at 298.15 K (kcal/mol): -1586.9727710361
Atomization enthalpy at 298.15 K (kcal/mol): -1595.863318548
Atomization free energy at 298.15 K (kcal/mol): -1469.9423425361