Molecule SMILES: O=CC1OC2CC3C2C13
Rotational constants A, B, C (GHz): 3.10421, 1.58574, 1.56081
Dipole moment mu (Debye): 3.4219
Isotropic polarizability alpha (Bohr^3): 70.92
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 927.4087
Zero-point vibrational energy (Hartree): 0.13694
Internal energy at 0 K (Hartree): -421.799163
Internal energy at 298.15 K (Hartree): -421.792231
Enthalpy at 298.15 K (Hartree): -421.791287
Free energy at 298.15 K (Hartree): -421.830658
Heat capacity at 298.15 K (cal/mol K): 27.316
Atomization energy at 0 K (kcal/mol): -1719.6363312531
Atomization energy at 298.15 K (kcal/mol): -1730.396228076
Atomization enthalpy at 298.15 K (kcal/mol): -1739.879144084
Atomization free energy at 298.15 K (kcal/mol): -1603.259767131