Molecule SMILES: CCC1=CC(O)C2OC12
Rotational constants A, B, C (GHz): 3.44163, 1.1185, 0.9593
Dipole moment mu (Debye): 2.482
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 1281.118
Zero-point vibrational energy (Hartree): 0.159118
Internal energy at 0 K (Hartree): -423.012871
Internal energy at 298.15 K (Hartree): -423.004287
Enthalpy at 298.15 K (Hartree): -423.003343
Free energy at 298.15 K (Hartree): -423.046404
Heat capacity at 298.15 K (cal/mol K): 32.549
Atomization energy at 0 K (kcal/mol): -1853.3974047111
Atomization energy at 298.15 K (kcal/mol): -1864.897762154
Atomization enthalpy at 298.15 K (kcal/mol): -1875.566670172
Atomization free energy at 298.15 K (kcal/mol): -1724.9287421591