Molecule SMILES: OCCCC1COCO1
Rotational constants A, B, C (GHz): 5.18966, 0.62945, 0.58933
Dipole moment mu (Debye): 2.49
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3313
Electronic spatial extent r2 (Bohr^2): 1871.2924
Zero-point vibrational energy (Hartree): 0.182317
Internal energy at 0 K (Hartree): -461.354579
Internal energy at 298.15 K (Hartree): -461.344772
Enthalpy at 298.15 K (Hartree): -461.343827
Free energy at 298.15 K (Hartree): -461.390952
Heat capacity at 298.15 K (cal/mol K): 34.258
Atomization energy at 0 K (kcal/mol): -1930.8037774061
Atomization energy at 298.15 K (kcal/mol): -1943.3131693211
Atomization enthalpy at 298.15 K (kcal/mol): -1955.16744184
Atomization free energy at 298.15 K (kcal/mol): -1790.4902549701