Molecule SMILES: CCC1OCOC11CC1
Rotational constants A, B, C (GHz): 2.43585, 1.44181, 1.02978
Dipole moment mu (Debye): 1.2767
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0876
HOMO-LUMO gap (Hartree): 0.3341
Electronic spatial extent r2 (Bohr^2): 1230.8167
Zero-point vibrational energy (Hartree): 0.182211
Internal energy at 0 K (Hartree): -424.215167
Internal energy at 298.15 K (Hartree): -424.206196
Enthalpy at 298.15 K (Hartree): -424.205252
Free energy at 298.15 K (Hartree): -424.249215
Heat capacity at 298.15 K (cal/mol K): 33.777
Atomization energy at 0 K (kcal/mol): -1979.9973454611
Atomization energy at 298.15 K (kcal/mol): -1993.031962409
Atomization enthalpy at 298.15 K (kcal/mol): -2004.886862437
Atomization free energy at 298.15 K (kcal/mol): -1838.480888272