Molecule SMILES: CC12COC11CC2OC1
Rotational constants A, B, C (GHz): 2.62759, 1.97684, 1.55672
Dipole moment mu (Debye): 1.2488
Isotropic polarizability alpha (Bohr^3): 74.85
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0447
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 926.5116
Zero-point vibrational energy (Hartree): 0.159676
Internal energy at 0 K (Hartree): -422.893927
Internal energy at 298.15 K (Hartree): -422.886788
Enthalpy at 298.15 K (Hartree): -422.885844
Free energy at 298.15 K (Hartree): -422.924809
Heat capacity at 298.15 K (cal/mol K): 30.198
Atomization energy at 0 K (kcal/mol): -1778.7589742151
Atomization energy at 298.15 K (kcal/mol): -1791.1660821631
Atomization enthalpy at 298.15 K (kcal/mol): -1801.834990181
Atomization free energy at 298.15 K (kcal/mol): -1648.626785304