Molecule SMILES: CCC1(C)OC1(C)C
Rotational constants A, B, C (GHz): 3.07057, 1.57859, 1.25743
Dipole moment mu (Debye): 1.6925
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3342
Electronic spatial extent r2 (Bohr^2): 1098.5945
Zero-point vibrational energy (Hartree): 0.196757
Internal energy at 0 K (Hartree): -350.208686
Internal energy at 298.15 K (Hartree): -350.198497
Enthalpy at 298.15 K (Hartree): -350.197553
Free energy at 298.15 K (Hartree): -350.243154
Heat capacity at 298.15 K (cal/mol K): 37.352
Atomization energy at 0 K (kcal/mol): -2016.111743429
Atomization energy at 298.15 K (kcal/mol): -2029.270607159
Atomization enthalpy at 298.15 K (kcal/mol): -2041.719130701
Atomization free energy at 298.15 K (kcal/mol): -1870.871020325