Molecule SMILES: C1OC23C=CC4C2CC134
Rotational constants A, B, C (GHz): 2.88643, 2.3087, 1.72289
Dipole moment mu (Debye): 1.6512
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 828.4143
Zero-point vibrational energy (Hartree): 0.1371
Internal energy at 0 K (Hartree): -384.544054
Internal energy at 298.15 K (Hartree): -384.537954
Enthalpy at 298.15 K (Hartree): -384.53701
Free energy at 298.15 K (Hartree): -384.573931
Heat capacity at 298.15 K (cal/mol K): 26.709
Atomization energy at 0 K (kcal/mol): -1696.2289905351
Atomization energy at 298.15 K (kcal/mol): -1707.5116023551
Atomization enthalpy at 298.15 K (kcal/mol): -1716.994518363
Atomization free energy at 298.15 K (kcal/mol): -1579.0931405231