Molecule SMILES: CCCOC1(CC1)CO
Rotational constants A, B, C (GHz): 2.56793, 0.88212, 0.74295
Dipole moment mu (Debye): 2.1858
Isotropic polarizability alpha (Bohr^3): 82.76
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3298
Electronic spatial extent r2 (Bohr^2): 1655.0791
Zero-point vibrational energy (Hartree): 0.203522
Internal energy at 0 K (Hartree): -425.404156
Internal energy at 298.15 K (Hartree): -425.393466
Enthalpy at 298.15 K (Hartree): -425.392522
Free energy at 298.15 K (Hartree): -425.440761
Heat capacity at 298.15 K (cal/mol K): 38.801
Atomization energy at 0 K (kcal/mol): -2098.2470239481
Atomization energy at 298.15 K (kcal/mol): -2111.980058413
Atomization enthalpy at 298.15 K (kcal/mol): -2125.020950451
Atomization free energy at 298.15 K (kcal/mol): -1944.9641455