Molecule SMILES: CCOC(CC)C1CC1
Rotational constants A, B, C (GHz): 1.57458, 1.40218, 0.83443
Dipole moment mu (Debye): 0.9471
Isotropic polarizability alpha (Bohr^3): 89.62
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.3299
Electronic spatial extent r2 (Bohr^2): 1526.0535
Zero-point vibrational energy (Hartree): 0.226968
Internal energy at 0 K (Hartree): -389.479609
Internal energy at 298.15 K (Hartree): -389.468565
Enthalpy at 298.15 K (Hartree): -389.46762
Free energy at 298.15 K (Hartree): -389.516654
Heat capacity at 298.15 K (cal/mol K): 39.976
Atomization energy at 0 K (kcal/mol): -2281.927693374
Atomization energy at 298.15 K (kcal/mol): -2297.21632265
Atomization enthalpy at 298.15 K (kcal/mol): -2311.442579189
Atomization free energy at 298.15 K (kcal/mol): -2115.805980786