Molecule SMILES: CC(C)OCC(C)(C)C
Rotational constants A, B, C (GHz): 2.84117, 0.81512, 0.75689
Dipole moment mu (Debye): 0.9611
Isotropic polarizability alpha (Bohr^3): 93.42
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3247
Electronic spatial extent r2 (Bohr^2): 1740.4036
Zero-point vibrational energy (Hartree): 0.248042
Internal energy at 0 K (Hartree): -390.708086
Internal energy at 298.15 K (Hartree): -390.695999
Enthalpy at 298.15 K (Hartree): -390.695055
Free energy at 298.15 K (Hartree): -390.745558
Heat capacity at 298.15 K (cal/mol K): 44.703
Atomization energy at 0 K (kcal/mol): -2424.956447253
Atomization energy at 298.15 K (kcal/mol): -2441.36769013
Atomization enthalpy at 298.15 K (kcal/mol): -2456.780566188
Atomization free energy at 298.15 K (kcal/mol): -2245.731719236