Molecule SMILES: COC1OCC=C1CO
Rotational constants A, B, C (GHz): 2.40691, 1.25007, 0.88466
Dipole moment mu (Debye): 0.7417
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1327.6791
Zero-point vibrational energy (Hartree): 0.158115
Internal energy at 0 K (Hartree): -460.153465
Internal energy at 298.15 K (Hartree): -460.144019
Enthalpy at 298.15 K (Hartree): -460.143075
Free energy at 298.15 K (Hartree): -460.188288
Heat capacity at 298.15 K (cal/mol K): 33.566
Atomization energy at 0 K (kcal/mol): -1804.9455522941
Atomization energy at 298.15 K (kcal/mol): -1815.90436947
Atomization enthalpy at 298.15 K (kcal/mol): -1826.573277488
Atomization free energy at 298.15 K (kcal/mol): -1677.03035268