Molecule SMILES: COC12CC1OC2
Rotational constants A, B, C (GHz): 5.87987, 2.11494, 1.84818
Dipole moment mu (Debye): 2.1144
Isotropic polarizability alpha (Bohr^3): 57.1
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 716.7522
Zero-point vibrational energy (Hartree): 0.124074
Internal energy at 0 K (Hartree): -345.587398
Internal energy at 298.15 K (Hartree): -345.580628
Enthalpy at 298.15 K (Hartree): -345.579683
Free energy at 298.15 K (Hartree): -345.618134
Heat capacity at 298.15 K (cal/mol K): 24.706
Atomization energy at 0 K (kcal/mol): -1394.4479897641
Atomization energy at 298.15 K (kcal/mol): -1403.531182539
Atomization enthalpy at 298.15 K (kcal/mol): -1411.828734046
Atomization free energy at 298.15 K (kcal/mol): -1295.849383121