Molecule SMILES: CC1OC(C)(C)C1(C)C
Rotational constants A, B, C (GHz): 1.96093, 1.46315, 1.31182
Dipole moment mu (Debye): 1.5423
Isotropic polarizability alpha (Bohr^3): 88.22
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 1227.602
Zero-point vibrational energy (Hartree): 0.225559
Internal energy at 0 K (Hartree): -389.498981
Internal energy at 298.15 K (Hartree): -389.488098
Enthalpy at 298.15 K (Hartree): -389.487154
Free energy at 298.15 K (Hartree): -389.533764
Heat capacity at 298.15 K (cal/mol K): 41.932
Atomization energy at 0 K (kcal/mol): -2294.0837977221
Atomization energy at 298.15 K (kcal/mol): -2309.473455947
Atomization enthalpy at 298.15 K (kcal/mol): -2323.700339995
Atomization free energy at 298.15 K (kcal/mol): -2126.542659776