Molecule SMILES: C1C2OC3CCC=C3C12
Rotational constants A, B, C (GHz): 3.55606, 1.53127, 1.21852
Dipole moment mu (Debye): 1.308
Isotropic polarizability alpha (Bohr^3): 81.29
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 1048.136
Zero-point vibrational energy (Hartree): 0.161909
Internal energy at 0 K (Hartree): -385.882293
Internal energy at 298.15 K (Hartree): -385.875367
Enthalpy at 298.15 K (Hartree): -385.874423
Free energy at 298.15 K (Hartree): -385.913479
Heat capacity at 298.15 K (cal/mol K): 28.604
Atomization energy at 0 K (kcal/mol): -1908.1343872721
Atomization energy at 298.15 K (kcal/mol): -1920.675782146
Atomization enthalpy at 298.15 K (kcal/mol): -1931.344690164
Atomization free energy at 298.15 K (kcal/mol): -1778.448984769