Molecule SMILES: C1CC2=CCCCOC12
Rotational constants A, B, C (GHz): 2.69821, 1.57434, 1.08335
Dipole moment mu (Debye): 1.2006
Isotropic polarizability alpha (Bohr^3): 85.65
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 1157.9741
Zero-point vibrational energy (Hartree): 0.184752
Internal energy at 0 K (Hartree): -387.081623
Internal energy at 298.15 K (Hartree): -387.073667
Enthalpy at 298.15 K (Hartree): -387.072723
Free energy at 298.15 K (Hartree): -387.114197
Heat capacity at 298.15 K (cal/mol K): 31.536
Atomization energy at 0 K (kcal/mol): -2032.873136328
Atomization energy at 298.15 K (kcal/mol): -2046.5453024201
Atomization enthalpy at 298.15 K (kcal/mol): -2058.400202448
Atomization free energy at 298.15 K (kcal/mol): -1890.6877545451