Molecule SMILES: CCC(CC)COC
Rotational constants A, B, C (GHz): 2.72047, 1.14675, 0.86691
Dipole moment mu (Debye): 1.1355
Isotropic polarizability alpha (Bohr^3): 82.97
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.086
HOMO-LUMO gap (Hartree): 0.3375
Electronic spatial extent r2 (Bohr^2): 1440.4565
Zero-point vibrational energy (Hartree): 0.221253
Internal energy at 0 K (Hartree): -351.404922
Internal energy at 298.15 K (Hartree): -351.394056
Enthalpy at 298.15 K (Hartree): -351.393112
Free energy at 298.15 K (Hartree): -351.441459
Heat capacity at 298.15 K (cal/mol K): 38.015
Atomization energy at 0 K (kcal/mol): -2138.9089796391
Atomization energy at 298.15 K (kcal/mol): -2153.420125264
Atomization enthalpy at 298.15 K (kcal/mol): -2167.054640816
Atomization free energy at 298.15 K (kcal/mol): -1981.5956108841