Molecule SMILES: COC1OCC2CC12
Rotational constants A, B, C (GHz): 4.28977, 1.67423, 1.38113
Dipole moment mu (Debye): 1.2693
Isotropic polarizability alpha (Bohr^3): 68.01
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0896
HOMO-LUMO gap (Hartree): 0.345
Electronic spatial extent r2 (Bohr^2): 939.1637
Zero-point vibrational energy (Hartree): 0.154653
Internal energy at 0 K (Hartree): -384.925792
Internal energy at 298.15 K (Hartree): -384.918292
Enthalpy at 298.15 K (Hartree): -384.917348
Free energy at 298.15 K (Hartree): -384.957739
Heat capacity at 298.15 K (cal/mol K): 28.008
Atomization energy at 0 K (kcal/mol): -1702.602599448
Atomization energy at 298.15 K (kcal/mol): -1713.893996394
Atomization enthalpy at 298.15 K (kcal/mol): -1723.970535916
Atomization free energy at 298.15 K (kcal/mol): -1582.265826027