Molecule SMILES: O=C1OC2COCCC12
Rotational constants A, B, C (GHz): 2.82632, 1.58141, 1.25486
Dipole moment mu (Debye): 4.5938
Isotropic polarizability alpha (Bohr^3): 67.31
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1015.6945
Zero-point vibrational energy (Hartree): 0.138548
Internal energy at 0 K (Hartree): -458.992819
Internal energy at 298.15 K (Hartree): -458.985615
Enthalpy at 298.15 K (Hartree): -458.984671
Free energy at 298.15 K (Hartree): -459.025087
Heat capacity at 298.15 K (cal/mol K): 27.422
Atomization energy at 0 K (kcal/mol): -1704.4813613941
Atomization energy at 298.15 K (kcal/mol): -1715.0699482601
Atomization enthalpy at 298.15 K (kcal/mol): -1724.552864268
Atomization free energy at 298.15 K (kcal/mol): -1588.3338380571