Molecule SMILES: CCCC1=CCCOC1
Rotational constants A, B, C (GHz): 3.98511, 0.80582, 0.71905
Dipole moment mu (Debye): 1.194
Isotropic polarizability alpha (Bohr^3): 89.44
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1674.9036
Zero-point vibrational energy (Hartree): 0.206419
Internal energy at 0 K (Hartree): -388.306855
Internal energy at 298.15 K (Hartree): -388.297294
Enthalpy at 298.15 K (Hartree): -388.29635
Free energy at 298.15 K (Hartree): -388.342006
Heat capacity at 298.15 K (cal/mol K): 35.536
Atomization energy at 0 K (kcal/mol): -2173.865623502
Atomization energy at 298.15 K (kcal/mol): -2188.3077431371
Atomization enthalpy at 298.15 K (kcal/mol): -2201.348635175
Atomization free energy at 298.15 K (kcal/mol): -2019.9263706401