Molecule SMILES: CC12OC3C1C=CC23C
Rotational constants A, B, C (GHz): 2.19702, 2.01336, 1.67917
Dipole moment mu (Debye): 1.6463
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 950.0495
Zero-point vibrational energy (Hartree): 0.157983
Internal energy at 0 K (Hartree): -385.830287
Internal energy at 298.15 K (Hartree): -385.822389
Enthalpy at 298.15 K (Hartree): -385.821444
Free energy at 298.15 K (Hartree): -385.861916
Heat capacity at 298.15 K (cal/mol K): 32.089
Atomization energy at 0 K (kcal/mol): -1875.500154218
Atomization energy at 298.15 K (kcal/mol): -1887.431610344
Atomization enthalpy at 298.15 K (kcal/mol): -1898.099890853
Atomization free energy at 298.15 K (kcal/mol): -1746.092738202