Molecule SMILES: COC1C(C)COC1C
Rotational constants A, B, C (GHz): 1.90321, 1.70794, 1.02525
Dipole moment mu (Debye): 2.1384
Isotropic polarizability alpha (Bohr^3): 82.05
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 1262.926
Zero-point vibrational energy (Hartree): 0.20469
Internal energy at 0 K (Hartree): -425.428465
Internal energy at 298.15 K (Hartree): -425.418297
Enthalpy at 298.15 K (Hartree): -425.417353
Free energy at 298.15 K (Hartree): -425.463617
Heat capacity at 298.15 K (cal/mol K): 37.162
Atomization energy at 0 K (kcal/mol): -2113.5011402291
Atomization energy at 298.15 K (kcal/mol): -2127.561734392
Atomization enthalpy at 298.15 K (kcal/mol): -2140.60262643
Atomization free energy at 298.15 K (kcal/mol): -1959.3064912041