Molecule SMILES: C1C2OCC3OC13C=C2
Rotational constants A, B, C (GHz): 2.55582, 2.26364, 1.61769
Dipole moment mu (Debye): 0.964
Isotropic polarizability alpha (Bohr^3): 70.55
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 858.6744
Zero-point vibrational energy (Hartree): 0.13819
Internal energy at 0 K (Hartree): -421.764194
Internal energy at 298.15 K (Hartree): -421.75791
Enthalpy at 298.15 K (Hartree): -421.756965
Free energy at 298.15 K (Hartree): -421.79434
Heat capacity at 298.15 K (cal/mol K): 27.07
Atomization energy at 0 K (kcal/mol): -1697.692969032
Atomization energy at 298.15 K (kcal/mol): -1708.8594916871
Atomization enthalpy at 298.15 K (kcal/mol): -1718.341780186
Atomization free energy at 298.15 K (kcal/mol): -1580.469895269