Molecule SMILES: CC1C2OC3C(C)C2C13
Rotational constants A, B, C (GHz): 3.88513, 1.31804, 1.26119
Dipole moment mu (Debye): 1.5296
Isotropic polarizability alpha (Bohr^3): 81.86
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0876
HOMO-LUMO gap (Hartree): 0.3222
Electronic spatial extent r2 (Bohr^2): 1112.8115
Zero-point vibrational energy (Hartree): 0.183737
Internal energy at 0 K (Hartree): -387.054635
Internal energy at 298.15 K (Hartree): -387.046864
Enthalpy at 298.15 K (Hartree): -387.04592
Free energy at 298.15 K (Hartree): -387.086413
Heat capacity at 298.15 K (cal/mol K): 31.605
Atomization energy at 0 K (kcal/mol): -2015.9379234361
Atomization energy at 298.15 K (kcal/mol): -2029.7261786931
Atomization enthalpy at 298.15 K (kcal/mol): -2041.581078721
Atomization free energy at 298.15 K (kcal/mol): -1873.253044489