Molecule SMILES: CC1CC2OCCC2=C1
Rotational constants A, B, C (GHz): 3.7829, 1.18639, 0.99175
Dipole moment mu (Debye): 1.3702
Isotropic polarizability alpha (Bohr^3): 85.22
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 1260.8453
Zero-point vibrational energy (Hartree): 0.184431
Internal energy at 0 K (Hartree): -387.109024
Internal energy at 298.15 K (Hartree): -387.10083
Enthalpy at 298.15 K (Hartree): -387.099886
Free energy at 298.15 K (Hartree): -387.142
Heat capacity at 298.15 K (cal/mol K): 31.823
Atomization energy at 0 K (kcal/mol): -2050.067510437
Atomization energy at 298.15 K (kcal/mol): -2063.590329387
Atomization enthalpy at 298.15 K (kcal/mol): -2075.445229415
Atomization free energy at 298.15 K (kcal/mol): -1908.134387272