Molecule SMILES: C1OC23CC(CC=C2)C13
Rotational constants A, B, C (GHz): 2.99666, 1.7531, 1.5616
Dipole moment mu (Debye): 2.1114
Isotropic polarizability alpha (Bohr^3): 80.45
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 936.9947
Zero-point vibrational energy (Hartree): 0.161464
Internal energy at 0 K (Hartree): -385.783424
Internal energy at 298.15 K (Hartree): -385.776767
Enthalpy at 298.15 K (Hartree): -385.775822
Free energy at 298.15 K (Hartree): -385.813897
Heat capacity at 298.15 K (cal/mol K): 28.752
Atomization energy at 0 K (kcal/mol): -1846.0931999511
Atomization energy at 298.15 K (kcal/mol): -1858.803394746
Atomization enthalpy at 298.15 K (kcal/mol): -1869.471675255
Atomization free energy at 298.15 K (kcal/mol): -1715.9603835311