Molecule SMILES: OC1C2OC11C=CCC21
Rotational constants A, B, C (GHz): 3.21759, 1.55298, 1.42716
Dipole moment mu (Debye): 2.1498
Isotropic polarizability alpha (Bohr^3): 73.32
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 960.7574
Zero-point vibrational energy (Hartree): 0.136982
Internal energy at 0 K (Hartree): -421.726253
Internal energy at 298.15 K (Hartree): -421.719536
Enthalpy at 298.15 K (Hartree): -421.718592
Free energy at 298.15 K (Hartree): -421.756954
Heat capacity at 298.15 K (cal/mol K): 28.285
Atomization energy at 0 K (kcal/mol): -1673.884650063
Atomization energy at 298.15 K (kcal/mol): -1684.779461321
Atomization enthalpy at 298.15 K (kcal/mol): -1694.262377329
Atomization free energy at 298.15 K (kcal/mol): -1557.009843795