Molecule SMILES: CC1COC(C)(C)O1
Rotational constants A, B, C (GHz): 3.51315, 1.56985, 1.48827
Dipole moment mu (Debye): 0.863
Isotropic polarizability alpha (Bohr^3): 71.11
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.3333
Electronic spatial extent r2 (Bohr^2): 990.4145
Zero-point vibrational energy (Hartree): 0.175184
Internal energy at 0 K (Hartree): -386.164393
Internal energy at 298.15 K (Hartree): -386.155537
Enthalpy at 298.15 K (Hartree): -386.154593
Free energy at 298.15 K (Hartree): -386.197731
Heat capacity at 298.15 K (cal/mol K): 33.039
Atomization energy at 0 K (kcal/mol): -1851.9842544431
Atomization energy at 298.15 K (kcal/mol): -1864.201854673
Atomization enthalpy at 298.15 K (kcal/mol): -1875.464386205
Atomization free energy at 298.15 K (kcal/mol): -1719.149384269