Molecule SMILES: CCOCC1CC1(C)C
Rotational constants A, B, C (GHz): 4.2786, 0.63821, 0.61029
Dipole moment mu (Debye): 0.9257
Isotropic polarizability alpha (Bohr^3): 91.89
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3323
Electronic spatial extent r2 (Bohr^2): 1996.0815
Zero-point vibrational energy (Hartree): 0.226185
Internal energy at 0 K (Hartree): -389.481747
Internal energy at 298.15 K (Hartree): -389.470491
Enthalpy at 298.15 K (Hartree): -389.469547
Free energy at 298.15 K (Hartree): -389.51869
Heat capacity at 298.15 K (cal/mol K): 40.797
Atomization energy at 0 K (kcal/mol): -2283.269307616
Atomization energy at 298.15 K (kcal/mol): -2298.424904984
Atomization enthalpy at 298.15 K (kcal/mol): -2312.651789032
Atomization free energy at 298.15 K (kcal/mol): -2117.08358911