Molecule SMILES: CCCOC1(C)CC1C
Rotational constants A, B, C (GHz): 2.73316, 0.84074, 0.73454
Dipole moment mu (Debye): 0.8775
Isotropic polarizability alpha (Bohr^3): 90.62
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.089
HOMO-LUMO gap (Hartree): 0.3304
Electronic spatial extent r2 (Bohr^2): 1727.5126
Zero-point vibrational energy (Hartree): 0.226049
Internal energy at 0 K (Hartree): -389.484884
Internal energy at 298.15 K (Hartree): -389.473628
Enthalpy at 298.15 K (Hartree): -389.472683
Free energy at 298.15 K (Hartree): -389.521636
Heat capacity at 298.15 K (cal/mol K): 41.061
Atomization energy at 0 K (kcal/mol): -2285.2378033491
Atomization energy at 298.15 K (kcal/mol): -2300.3934007171
Atomization enthalpy at 298.15 K (kcal/mol): -2314.619657256
Atomization free energy at 298.15 K (kcal/mol): -2118.932230624