Molecule SMILES: C1OC2OCCCC2=C1
Rotational constants A, B, C (GHz): 3.02195, 1.60356, 1.22285
Dipole moment mu (Debye): 2.8943
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 1050.8932
Zero-point vibrational energy (Hartree): 0.161918
Internal energy at 0 K (Hartree): -423.038151
Internal energy at 298.15 K (Hartree): -423.030594
Enthalpy at 298.15 K (Hartree): -423.02965
Free energy at 298.15 K (Hartree): -423.070791
Heat capacity at 298.15 K (cal/mol K): 29.059
Atomization energy at 0 K (kcal/mol): -1869.2608322311
Atomization energy at 298.15 K (kcal/mol): -1881.405641417
Atomization enthalpy at 298.15 K (kcal/mol): -1892.074549435
Atomization free energy at 298.15 K (kcal/mol): -1740.231804142