Molecule SMILES: OCCC1=CC2OC2C1
Rotational constants A, B, C (GHz): 5.33988, 0.78021, 0.73238
Dipole moment mu (Debye): 2.9941
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 1538.1143
Zero-point vibrational energy (Hartree): 0.159043
Internal energy at 0 K (Hartree): -423.008317
Internal energy at 298.15 K (Hartree): -422.99965
Enthalpy at 298.15 K (Hartree): -422.998706
Free energy at 298.15 K (Hartree): -423.042442
Heat capacity at 298.15 K (cal/mol K): 32.163
Atomization energy at 0 K (kcal/mol): -1850.539728725
Atomization energy at 298.15 K (kcal/mol): -1861.988002921
Atomization enthalpy at 298.15 K (kcal/mol): -1872.6569109391
Atomization free energy at 298.15 K (kcal/mol): -1722.442551501