Molecule SMILES: C1C(COCO1)CCO
Rotational constants A, B, C (GHz): 4.17301, 0.78202, 0.69044
Dipole moment mu (Debye): 1.7109
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3311
Electronic spatial extent r2 (Bohr^2): 1617.336
Zero-point vibrational energy (Hartree): 0.183632
Internal energy at 0 K (Hartree): -461.355124
Internal energy at 298.15 K (Hartree): -461.345983
Enthalpy at 298.15 K (Hartree): -461.345039
Free energy at 298.15 K (Hartree): -461.389642
Heat capacity at 298.15 K (cal/mol K): 33.688
Atomization energy at 0 K (kcal/mol): -1931.1457698111
Atomization energy at 298.15 K (kcal/mol): -1944.0730827201
Atomization enthalpy at 298.15 K (kcal/mol): -1955.927982748
Atomization free energy at 298.15 K (kcal/mol): -1789.6682181801