Molecule SMILES: O=C1C=CCOC2CC12
Rotational constants A, B, C (GHz): 2.50809, 1.75549, 1.23069
Dipole moment mu (Debye): 3.6694
Isotropic polarizability alpha (Bohr^3): 75.42
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.049
HOMO-LUMO gap (Hartree): 0.19
Electronic spatial extent r2 (Bohr^2): 1019.706
Zero-point vibrational energy (Hartree): 0.137379
Internal energy at 0 K (Hartree): -421.824293
Internal energy at 298.15 K (Hartree): -421.81697
Enthalpy at 298.15 K (Hartree): -421.816026
Free energy at 298.15 K (Hartree): -421.85604
Heat capacity at 298.15 K (cal/mol K): 28.88
Atomization energy at 0 K (kcal/mol): -1735.4056324231
Atomization energy at 298.15 K (kcal/mol): -1745.9201732271
Atomization enthalpy at 298.15 K (kcal/mol): -1755.4030892351
Atomization free energy at 298.15 K (kcal/mol): -1619.1872005691