Molecule SMILES: CCCC(C)(C)COC
Rotational constants A, B, C (GHz): 3.3268, 0.70136, 0.6757
Dipole moment mu (Debye): 0.9291
Isotropic polarizability alpha (Bohr^3): 93.7
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3293
Electronic spatial extent r2 (Bohr^2): 1885.8281
Zero-point vibrational energy (Hartree): 0.249064
Internal energy at 0 K (Hartree): -390.695861
Internal energy at 298.15 K (Hartree): -390.68375
Enthalpy at 298.15 K (Hartree): -390.682805
Free energy at 298.15 K (Hartree): -390.73326
Heat capacity at 298.15 K (cal/mol K): 43.834
Atomization energy at 0 K (kcal/mol): -2417.285149728
Atomization energy at 298.15 K (kcal/mol): -2433.6813323891
Atomization enthalpy at 298.15 K (kcal/mol): -2449.093580938
Atomization free energy at 298.15 K (kcal/mol): -2238.014613554