Molecule SMILES: OCCC1(O)CCOC1
Rotational constants A, B, C (GHz): 3.60982, 0.87854, 0.84822
Dipole moment mu (Debye): 1.8105
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0582
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 1443.5003
Zero-point vibrational energy (Hartree): 0.18164
Internal energy at 0 K (Hartree): -461.355519
Internal energy at 298.15 K (Hartree): -461.345637
Enthalpy at 298.15 K (Hartree): -461.344693
Free energy at 298.15 K (Hartree): -461.39075
Heat capacity at 298.15 K (cal/mol K): 35.972
Atomization energy at 0 K (kcal/mol): -1931.3936358661
Atomization energy at 298.15 K (kcal/mol): -1943.855964606
Atomization enthalpy at 298.15 K (kcal/mol): -1955.710864634
Atomization free energy at 298.15 K (kcal/mol): -1790.3634981521