Molecule SMILES: CCOC1C(C)C1(C)C
Rotational constants A, B, C (GHz): 2.56853, 0.9627, 0.88862
Dipole moment mu (Debye): 0.9089
Isotropic polarizability alpha (Bohr^3): 90.8
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 1540.2736
Zero-point vibrational energy (Hartree): 0.22566
Internal energy at 0 K (Hartree): -389.484078
Internal energy at 298.15 K (Hartree): -389.472624
Enthalpy at 298.15 K (Hartree): -389.47168
Free energy at 298.15 K (Hartree): -389.520524
Heat capacity at 298.15 K (cal/mol K): 41.669
Atomization energy at 0 K (kcal/mol): -2284.7320310951
Atomization energy at 298.15 K (kcal/mol): -2299.763381681
Atomization enthalpy at 298.15 K (kcal/mol): -2313.990265729
Atomization free energy at 298.15 K (kcal/mol): -2118.234440616