Molecule SMILES: CC12OC3(CC3)C1C2O
Rotational constants A, B, C (GHz): 2.60127, 1.5633, 1.19623
Dipole moment mu (Debye): 1.7612
Isotropic polarizability alpha (Bohr^3): 76.13
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 1100.2867
Zero-point vibrational energy (Hartree): 0.157373
Internal energy at 0 K (Hartree): -422.967108
Internal energy at 298.15 K (Hartree): -422.958548
Enthalpy at 298.15 K (Hartree): -422.957604
Free energy at 298.15 K (Hartree): -422.999793
Heat capacity at 298.15 K (cal/mol K): 33.612
Atomization energy at 0 K (kcal/mol): -1824.6807103441
Atomization energy at 298.15 K (kcal/mol): -1836.1961280031
Atomization enthalpy at 298.15 K (kcal/mol): -1846.865036021
Atomization free energy at 298.15 K (kcal/mol): -1695.67992016