Molecule SMILES: C1OC11C=CCC2OC12
Rotational constants A, B, C (GHz): 3.00972, 1.6103, 1.22702
Dipole moment mu (Debye): 1.137
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1021.5869
Zero-point vibrational energy (Hartree): 0.136807
Internal energy at 0 K (Hartree): -421.79891
Internal energy at 298.15 K (Hartree): -421.791735
Enthalpy at 298.15 K (Hartree): -421.790791
Free energy at 298.15 K (Hartree): -421.830547
Heat capacity at 298.15 K (cal/mol K): 28.434
Atomization energy at 0 K (kcal/mol): -1719.477571476
Atomization energy at 298.15 K (kcal/mol): -1730.0849836121
Atomization enthalpy at 298.15 K (kcal/mol): -1739.56789962
Atomization free energy at 298.15 K (kcal/mol): -1603.1901136321