Molecule SMILES: C1C2CC11OCOC21
Rotational constants A, B, C (GHz): 4.27186, 2.25373, 1.97693
Dipole moment mu (Debye): 0.9
Isotropic polarizability alpha (Bohr^3): 63.94
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.324
Electronic spatial extent r2 (Bohr^2): 725.8308
Zero-point vibrational energy (Hartree): 0.132381
Internal energy at 0 K (Hartree): -383.651842
Internal energy at 298.15 K (Hartree): -383.645916
Enthalpy at 298.15 K (Hartree): -383.644971
Free energy at 298.15 K (Hartree): -383.681976
Heat capacity at 298.15 K (cal/mol K): 23.857
Atomization energy at 0 K (kcal/mol): -1531.039128812
Atomization energy at 298.15 K (kcal/mol): -1541.541119436
Atomization enthalpy at 298.15 K (kcal/mol): -1550.431039439
Atomization free energy at 298.15 K (kcal/mol): -1422.9356433461