Molecule SMILES: O=C1OC2CCCC2O1
Rotational constants A, B, C (GHz): 3.7306, 1.35944, 1.12927
Dipole moment mu (Debye): 5.4558
Isotropic polarizability alpha (Bohr^3): 67.24
HOMO energy (Hartree): -0.2881
LUMO energy (Hartree): 0.0479
HOMO-LUMO gap (Hartree): 0.336
Electronic spatial extent r2 (Bohr^2): 1072.8785
Zero-point vibrational energy (Hartree): 0.139057
Internal energy at 0 K (Hartree): -459.038613
Internal energy at 298.15 K (Hartree): -459.031586
Enthalpy at 298.15 K (Hartree): -459.030642
Free energy at 298.15 K (Hartree): -459.070966
Heat capacity at 298.15 K (cal/mol K): 26.881
Atomization energy at 0 K (kcal/mol): -1733.2175085401
Atomization energy at 298.15 K (kcal/mol): -1743.9171644991
Atomization enthalpy at 298.15 K (kcal/mol): -1753.400080507
Atomization free energy at 298.15 K (kcal/mol): -1617.1233234681