Molecule SMILES: CC1OCOC1CCO
Rotational constants A, B, C (GHz): 2.7044, 1.00983, 0.81561
Dipole moment mu (Debye): 1.3032
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3342
Electronic spatial extent r2 (Bohr^2): 1452.6095
Zero-point vibrational energy (Hartree): 0.181857
Internal energy at 0 K (Hartree): -461.359858
Internal energy at 298.15 K (Hartree): -461.350061
Enthalpy at 298.15 K (Hartree): -461.349117
Free energy at 298.15 K (Hartree): -461.395367
Heat capacity at 298.15 K (cal/mol K): 35.075
Atomization energy at 0 K (kcal/mol): -1934.1163974171
Atomization energy at 298.15 K (kcal/mol): -1946.632064422
Atomization enthalpy at 298.15 K (kcal/mol): -1958.48696445
Atomization free energy at 298.15 K (kcal/mol): -1793.260707205