Molecule SMILES: CCC(CC)C(C)O
Rotational constants A, B, C (GHz): 1.86458, 1.60896, 1.09698
Dipole moment mu (Debye): 1.332
Isotropic polarizability alpha (Bohr^3): 81.68
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3296
Electronic spatial extent r2 (Bohr^2): 1266.9755
Zero-point vibrational energy (Hartree): 0.22104
Internal energy at 0 K (Hartree): -351.416642
Internal energy at 298.15 K (Hartree): -351.405754
Enthalpy at 298.15 K (Hartree): -351.40481
Free energy at 298.15 K (Hartree): -351.452582
Heat capacity at 298.15 K (cal/mol K): 39.298
Atomization energy at 0 K (kcal/mol): -2146.2633851191
Atomization energy at 298.15 K (kcal/mol): -2160.7607255461
Atomization enthalpy at 298.15 K (kcal/mol): -2174.395241098
Atomization free energy at 298.15 K (kcal/mol): -1988.5753934911