Molecule SMILES: CCOCC1(C)CC1C
Rotational constants A, B, C (GHz): 3.02394, 0.79118, 0.71408
Dipole moment mu (Debye): 0.9143
Isotropic polarizability alpha (Bohr^3): 91.24
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3329
Electronic spatial extent r2 (Bohr^2): 1762.6765
Zero-point vibrational energy (Hartree): 0.226313
Internal energy at 0 K (Hartree): -389.481994
Internal energy at 298.15 K (Hartree): -389.47073
Enthalpy at 298.15 K (Hartree): -389.469786
Free energy at 298.15 K (Hartree): -389.518801
Heat capacity at 298.15 K (cal/mol K): 40.806
Atomization energy at 0 K (kcal/mol): -2283.424302339
Atomization energy at 298.15 K (kcal/mol): -2298.574879635
Atomization enthalpy at 298.15 K (kcal/mol): -2312.801763683
Atomization free energy at 298.15 K (kcal/mol): -2117.153242609