Molecule SMILES: CC(O)CC1CCOC1
Rotational constants A, B, C (GHz): 3.76618, 0.77856, 0.75031
Dipole moment mu (Debye): 2.859
Isotropic polarizability alpha (Bohr^3): 81.92
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 1635.3749
Zero-point vibrational energy (Hartree): 0.205515
Internal energy at 0 K (Hartree): -425.434345
Internal energy at 298.15 K (Hartree): -425.424266
Enthalpy at 298.15 K (Hartree): -425.423322
Free energy at 298.15 K (Hartree): -425.470475
Heat capacity at 298.15 K (cal/mol K): 36.66
Atomization energy at 0 K (kcal/mol): -2117.1908931491
Atomization energy at 298.15 K (kcal/mol): -2131.307335613
Atomization enthalpy at 298.15 K (kcal/mol): -2144.348227651
Atomization free energy at 298.15 K (kcal/mol): -1963.6099479261