Molecule SMILES: CCC1(C)OC1(C)CC
Rotational constants A, B, C (GHz): 2.75976, 1.06368, 0.92479
Dipole moment mu (Debye): 1.6208
Isotropic polarizability alpha (Bohr^3): 89.36
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3334
Electronic spatial extent r2 (Bohr^2): 1456.8313
Zero-point vibrational energy (Hartree): 0.225485
Internal energy at 0 K (Hartree): -389.495462
Internal energy at 298.15 K (Hartree): -389.484022
Enthalpy at 298.15 K (Hartree): -389.483078
Free energy at 298.15 K (Hartree): -389.531833
Heat capacity at 298.15 K (cal/mol K): 42.107
Atomization energy at 0 K (kcal/mol): -2291.875593551
Atomization energy at 298.15 K (kcal/mol): -2306.915729263
Atomization enthalpy at 298.15 K (kcal/mol): -2321.142613311
Atomization free energy at 298.15 K (kcal/mol): -2125.330939897