Molecule SMILES: C1OC23CCC(C=C2)C13
Rotational constants A, B, C (GHz): 2.88242, 1.88442, 1.71533
Dipole moment mu (Debye): 1.8401
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 893.6039
Zero-point vibrational energy (Hartree): 0.162732
Internal energy at 0 K (Hartree): -385.828053
Internal energy at 298.15 K (Hartree): -385.821711
Enthalpy at 298.15 K (Hartree): -385.820767
Free energy at 298.15 K (Hartree): -385.858233
Heat capacity at 298.15 K (cal/mol K): 27.816
Atomization energy at 0 K (kcal/mol): -1874.0982991121
Atomization energy at 298.15 K (kcal/mol): -1887.006159242
Atomization enthalpy at 298.15 K (kcal/mol): -1897.67506726
Atomization free energy at 298.15 K (kcal/mol): -1743.781622555