Molecule SMILES: CC1CC2(O)COC12
Rotational constants A, B, C (GHz): 3.48827, 1.90682, 1.51139
Dipole moment mu (Debye): 2.367
Isotropic polarizability alpha (Bohr^3): 67.2
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 888.6463
Zero-point vibrational energy (Hartree): 0.153199
Internal energy at 0 K (Hartree): -384.905838
Internal energy at 298.15 K (Hartree): -384.898079
Enthalpy at 298.15 K (Hartree): -384.897135
Free energy at 298.15 K (Hartree): -384.937709
Heat capacity at 298.15 K (cal/mol K): 29.725
Atomization energy at 0 K (kcal/mol): -1690.0812848621
Atomization energy at 298.15 K (kcal/mol): -1701.210156977
Atomization enthalpy at 298.15 K (kcal/mol): -1711.286696499
Atomization free energy at 298.15 K (kcal/mol): -1569.696820757