Molecule SMILES: C1CC2OCCCC2=C1
Rotational constants A, B, C (GHz): 2.96965, 1.52522, 1.14272
Dipole moment mu (Debye): 1.3255
Isotropic polarizability alpha (Bohr^3): 84.25
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 1127.2252
Zero-point vibrational energy (Hartree): 0.185854
Internal energy at 0 K (Hartree): -387.112662
Internal energy at 298.15 K (Hartree): -387.104869
Enthalpy at 298.15 K (Hartree): -387.103924
Free energy at 298.15 K (Hartree): -387.145392
Heat capacity at 298.15 K (cal/mol K): 30.729
Atomization energy at 0 K (kcal/mol): -2052.3503881791
Atomization energy at 298.15 K (kcal/mol): -2066.124838238
Atomization enthalpy at 298.15 K (kcal/mol): -2077.979110757
Atomization free energy at 298.15 K (kcal/mol): -1910.2628978