Molecule SMILES: O=CCC12CC(C1)OC2
Rotational constants A, B, C (GHz): 3.73725, 1.06791, 0.99943
Dipole moment mu (Debye): 2.8901
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1225.9452
Zero-point vibrational energy (Hartree): 0.15933
Internal energy at 0 K (Hartree): -423.01122
Internal energy at 298.15 K (Hartree): -423.003203
Enthalpy at 298.15 K (Hartree): -423.002259
Free energy at 298.15 K (Hartree): -423.044761
Heat capacity at 298.15 K (cal/mol K): 30.493
Atomization energy at 0 K (kcal/mol): -1852.3613873521
Atomization energy at 298.15 K (kcal/mol): -1864.217542398
Atomization enthalpy at 298.15 K (kcal/mol): -1874.886450416
Atomization free energy at 298.15 K (kcal/mol): -1723.8977448721