Molecule SMILES: OCC1OCC=CC=C1
Rotational constants A, B, C (GHz): 3.14829, 1.23225, 0.92366
Dipole moment mu (Debye): 2.0403
Isotropic polarizability alpha (Bohr^3): 80.84
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.1907
Electronic spatial extent r2 (Bohr^2): 1255.347
Zero-point vibrational energy (Hartree): 0.160192
Internal energy at 0 K (Hartree): -423.020996
Internal energy at 298.15 K (Hartree): -423.01263
Enthalpy at 298.15 K (Hartree): -423.011686
Free energy at 298.15 K (Hartree): -423.054314
Heat capacity at 298.15 K (cal/mol K): 32.044
Atomization energy at 0 K (kcal/mol): -1858.4959153361
Atomization energy at 298.15 K (kcal/mol): -1870.133069741
Atomization enthalpy at 298.15 K (kcal/mol): -1880.801977759
Atomization free energy at 298.15 K (kcal/mol): -1729.892338349