Molecule SMILES: CCCC(C)(C)OCC
Rotational constants A, B, C (GHz): 1.99957, 0.94528, 0.77274
Dipole moment mu (Debye): 1.0049
Isotropic polarizability alpha (Bohr^3): 93.46
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3249
Electronic spatial extent r2 (Bohr^2): 1718.3318
Zero-point vibrational energy (Hartree): 0.248385
Internal energy at 0 K (Hartree): -390.704461
Internal energy at 298.15 K (Hartree): -390.69222
Enthalpy at 298.15 K (Hartree): -390.691275
Free energy at 298.15 K (Hartree): -390.742693
Heat capacity at 298.15 K (cal/mol K): 44.362
Atomization energy at 0 K (kcal/mol): -2422.681727128
Atomization energy at 298.15 K (kcal/mol): -2438.9963336191
Atomization enthalpy at 298.15 K (kcal/mol): -2454.408582168
Atomization free energy at 298.15 K (kcal/mol): -2243.933905951