Molecule SMILES: C1OC2C=CCOCC12
Rotational constants A, B, C (GHz): 2.97009, 1.57121, 1.1509
Dipole moment mu (Debye): 0.7924
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1069.137
Zero-point vibrational energy (Hartree): 0.161507
Internal energy at 0 K (Hartree): -422.994761
Internal energy at 298.15 K (Hartree): -422.98726
Enthalpy at 298.15 K (Hartree): -422.986316
Free energy at 298.15 K (Hartree): -423.026754
Heat capacity at 298.15 K (cal/mol K): 29.396
Atomization energy at 0 K (kcal/mol): -1842.0332167211
Atomization energy at 298.15 K (kcal/mol): -1854.2131664111
Atomization enthalpy at 298.15 K (kcal/mol): -1864.882074429
Atomization free energy at 298.15 K (kcal/mol): -1712.5981903091