Molecule SMILES: COC1CC2(C)COC12
Rotational constants A, B, C (GHz): 3.16127, 1.18955, 1.0103
Dipole moment mu (Debye): 2.7428
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 1272.6161
Zero-point vibrational energy (Hartree): 0.181163
Internal energy at 0 K (Hartree): -424.180264
Internal energy at 298.15 K (Hartree): -424.171052
Enthalpy at 298.15 K (Hartree): -424.170108
Free energy at 298.15 K (Hartree): -424.214501
Heat capacity at 298.15 K (cal/mol K): 34.129
Atomization energy at 0 K (kcal/mol): -1958.0953988341
Atomization energy at 298.15 K (kcal/mol): -1970.978786113
Atomization enthalpy at 298.15 K (kcal/mol): -1982.833686141
Atomization free energy at 298.15 K (kcal/mol): -1816.697540846