Molecule SMILES: CCCC1(CC1)OCC
Rotational constants A, B, C (GHz): 1.8637, 1.08178, 0.77392
Dipole moment mu (Debye): 0.9157
Isotropic polarizability alpha (Bohr^3): 89.94
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3257
Electronic spatial extent r2 (Bohr^2): 1639.7414
Zero-point vibrational energy (Hartree): 0.226548
Internal energy at 0 K (Hartree): -389.482105
Internal energy at 298.15 K (Hartree): -389.471069
Enthalpy at 298.15 K (Hartree): -389.470125
Free energy at 298.15 K (Hartree): -389.518886
Heat capacity at 298.15 K (cal/mol K): 40.37
Atomization energy at 0 K (kcal/mol): -2283.4939558381
Atomization energy at 298.15 K (kcal/mol): -2298.7876051861
Atomization enthalpy at 298.15 K (kcal/mol): -2313.014489234
Atomization free energy at 298.15 K (kcal/mol): -2117.2065808741