Molecule SMILES: CCC1OCCOC1C
Rotational constants A, B, C (GHz): 2.54797, 1.2884, 0.99648
Dipole moment mu (Debye): 0.2264
Isotropic polarizability alpha (Bohr^3): 81.86
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 1303.4053
Zero-point vibrational energy (Hartree): 0.206167
Internal energy at 0 K (Hartree): -425.434629
Internal energy at 298.15 K (Hartree): -425.425213
Enthalpy at 298.15 K (Hartree): -425.424269
Free energy at 298.15 K (Hartree): -425.468488
Heat capacity at 298.15 K (cal/mol K): 36.04
Atomization energy at 0 K (kcal/mol): -2117.369105705
Atomization energy at 298.15 K (kcal/mol): -2131.901586636
Atomization enthalpy at 298.15 K (kcal/mol): -2144.942478674
Atomization free energy at 298.15 K (kcal/mol): -1962.363087543