Molecule SMILES: CCC1COC(C)CO1
Rotational constants A, B, C (GHz): 3.23738, 1.04736, 0.93494
Dipole moment mu (Debye): 0.2154
Isotropic polarizability alpha (Bohr^3): 82.07
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0879
HOMO-LUMO gap (Hartree): 0.319
Electronic spatial extent r2 (Bohr^2): 1390.4298
Zero-point vibrational energy (Hartree): 0.206005
Internal energy at 0 K (Hartree): -425.436227
Internal energy at 298.15 K (Hartree): -425.426749
Enthalpy at 298.15 K (Hartree): -425.425805
Free energy at 298.15 K (Hartree): -425.470354
Heat capacity at 298.15 K (cal/mol K): 36.089
Atomization energy at 0 K (kcal/mol): -2118.371865087
Atomization energy at 298.15 K (kcal/mol): -2132.86544046
Atomization enthalpy at 298.15 K (kcal/mol): -2145.9063324981
Atomization free energy at 298.15 K (kcal/mol): -1963.534019337