Molecule SMILES: COC12CC3C(C1)C23
Rotational constants A, B, C (GHz): 4.50774, 1.78716, 1.64353
Dipole moment mu (Debye): 0.8116
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.086
HOMO-LUMO gap (Hartree): 0.3182
Electronic spatial extent r2 (Bohr^2): 855.8078
Zero-point vibrational energy (Hartree): 0.154249
Internal energy at 0 K (Hartree): -347.741619
Internal energy at 298.15 K (Hartree): -347.734597
Enthalpy at 298.15 K (Hartree): -347.733653
Free energy at 298.15 K (Hartree): -347.772694
Heat capacity at 298.15 K (cal/mol K): 27.672
Atomization energy at 0 K (kcal/mol): -1723.7082371541
Atomization energy at 298.15 K (kcal/mol): -1735.300210911
Atomization enthalpy at 298.15 K (kcal/mol): -1745.376750433
Atomization free energy at 298.15 K (kcal/mol): -1603.080299557