Molecule SMILES: CCC1=CC2OC2C1O
Rotational constants A, B, C (GHz): 3.04846, 1.28727, 1.04494
Dipole moment mu (Debye): 1.9904
Isotropic polarizability alpha (Bohr^3): 76.46
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 1194.8435
Zero-point vibrational energy (Hartree): 0.159219
Internal energy at 0 K (Hartree): -423.014014
Internal energy at 298.15 K (Hartree): -423.005467
Enthalpy at 298.15 K (Hartree): -423.004523
Free energy at 298.15 K (Hartree): -423.047444
Heat capacity at 298.15 K (cal/mol K): 32.497
Atomization energy at 0 K (kcal/mol): -1854.114647498
Atomization energy at 298.15 K (kcal/mol): -1865.6382227741
Atomization enthalpy at 298.15 K (kcal/mol): -1876.307130792
Atomization free energy at 298.15 K (kcal/mol): -1725.581351519