Molecule SMILES: CC12OC1C1(CC1)C2O
Rotational constants A, B, C (GHz): 2.83238, 1.40996, 1.21987
Dipole moment mu (Debye): 1.9208
Isotropic polarizability alpha (Bohr^3): 76.05
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0857
HOMO-LUMO gap (Hartree): 0.3296
Electronic spatial extent r2 (Bohr^2): 1110.5527
Zero-point vibrational energy (Hartree): 0.157745
Internal energy at 0 K (Hartree): -422.976593
Internal energy at 298.15 K (Hartree): -422.967996
Enthalpy at 298.15 K (Hartree): -422.967052
Free energy at 298.15 K (Hartree): -423.009447
Heat capacity at 298.15 K (cal/mol K): 33.352
Atomization energy at 0 K (kcal/mol): -1830.6326332091
Atomization energy at 298.15 K (kcal/mol): -1842.1248330351
Atomization enthalpy at 298.15 K (kcal/mol): -1852.793741053
Atomization free energy at 298.15 K (kcal/mol): -1701.7378920461