Molecule SMILES: OCC1OC2C=CCC12
Rotational constants A, B, C (GHz): 2.96175, 1.32043, 1.20806
Dipole moment mu (Debye): 2.8933
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1107.3336
Zero-point vibrational energy (Hartree): 0.161207
Internal energy at 0 K (Hartree): -423.01277
Internal energy at 298.15 K (Hartree): -423.005011
Enthalpy at 298.15 K (Hartree): -423.004067
Free energy at 298.15 K (Hartree): -423.045289
Heat capacity at 298.15 K (cal/mol K): 30.275
Atomization energy at 0 K (kcal/mol): -1853.334026302
Atomization energy at 298.15 K (kcal/mol): -1865.3520786701
Atomization enthalpy at 298.15 K (kcal/mol): -1876.020986688
Atomization free energy at 298.15 K (kcal/mol): -1724.2290696241