Molecule SMILES: CCC1OCOC1CC
Rotational constants A, B, C (GHz): 2.45108, 1.17224, 0.86756
Dipole moment mu (Debye): 1.202
Isotropic polarizability alpha (Bohr^3): 82.18
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0876
HOMO-LUMO gap (Hartree): 0.3372
Electronic spatial extent r2 (Bohr^2): 1435.6177
Zero-point vibrational energy (Hartree): 0.205357
Internal energy at 0 K (Hartree): -425.439823
Internal energy at 298.15 K (Hartree): -425.42982
Enthalpy at 298.15 K (Hartree): -425.428875
Free energy at 298.15 K (Hartree): -425.475237
Heat capacity at 298.15 K (cal/mol K): 36.344
Atomization energy at 0 K (kcal/mol): -2120.628387451
Atomization energy at 298.15 K (kcal/mol): -2134.792520599
Atomization enthalpy at 298.15 K (kcal/mol): -2147.832785128
Atomization free energy at 298.15 K (kcal/mol): -1966.598145784