Molecule SMILES: CC12OCC(C=C1)C=C2
Rotational constants A, B, C (GHz): 2.76171, 1.77482, 1.74699
Dipole moment mu (Debye): 1.1708
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 925.1715
Zero-point vibrational energy (Hartree): 0.160598
Internal energy at 0 K (Hartree): -385.894397
Internal energy at 298.15 K (Hartree): -385.887178
Enthalpy at 298.15 K (Hartree): -385.886234
Free energy at 298.15 K (Hartree): -385.925222
Heat capacity at 298.15 K (cal/mol K): 30.633
Atomization energy at 0 K (kcal/mol): -1915.7297562081
Atomization energy at 298.15 K (kcal/mol): -1928.087290945
Atomization enthalpy at 298.15 K (kcal/mol): -1938.756198963
Atomization free energy at 298.15 K (kcal/mol): -1785.817822956