Molecule SMILES: CCCOC(C)CO
Rotational constants A, B, C (GHz): 4.13242, 0.87628, 0.79158
Dipole moment mu (Debye): 2.266
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3347
Electronic spatial extent r2 (Bohr^2): 1535.6074
Zero-point vibrational energy (Hartree): 0.19798
Internal energy at 0 K (Hartree): -387.339518
Internal energy at 298.15 K (Hartree): -387.329095
Enthalpy at 298.15 K (Hartree): -387.328151
Free energy at 298.15 K (Hartree): -387.375745
Heat capacity at 298.15 K (cal/mol K): 36.549
Atomization energy at 0 K (kcal/mol): -1961.5341481541
Atomization energy at 298.15 K (kcal/mol): -1974.545547269
Atomization enthalpy at 298.15 K (kcal/mol): -1986.994070811
Atomization free energy at 298.15 K (kcal/mol): -1817.141189709