Molecule SMILES: CCC1(C)COC1(C)C
Rotational constants A, B, C (GHz): 2.35189, 1.23592, 1.17414
Dipole moment mu (Debye): 1.6931
Isotropic polarizability alpha (Bohr^3): 88.08
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 1289.9211
Zero-point vibrational energy (Hartree): 0.226444
Internal energy at 0 K (Hartree): -389.489999
Internal energy at 298.15 K (Hartree): -389.479289
Enthalpy at 298.15 K (Hartree): -389.478345
Free energy at 298.15 K (Hartree): -389.524787
Heat capacity at 298.15 K (cal/mol K): 41.023
Atomization energy at 0 K (kcal/mol): -2288.4475118841
Atomization energy at 298.15 K (kcal/mol): -2303.9457291661
Atomization enthalpy at 298.15 K (kcal/mol): -2318.172613214
Atomization free energy at 298.15 K (kcal/mol): -2120.9095114831