Molecule SMILES: O=C1CC23CC4C2OC134
Rotational constants A, B, C (GHz): 3.19914, 1.74838, 1.58407
Dipole moment mu (Debye): 3.2503
Isotropic polarizability alpha (Bohr^3): 69.89
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.1905
Electronic spatial extent r2 (Bohr^2): 872.028
Zero-point vibrational energy (Hartree): 0.111472
Internal energy at 0 K (Hartree): -420.476669
Internal energy at 298.15 K (Hartree): -420.47005
Enthalpy at 298.15 K (Hartree): -420.469105
Free energy at 298.15 K (Hartree): -420.507744
Heat capacity at 298.15 K (cal/mol K): 26.54
Atomization energy at 0 K (kcal/mol): -1517.6110637211
Atomization energy at 298.15 K (kcal/mol): -1526.7902653731
Atomization enthalpy at 298.15 K (kcal/mol): -1535.086561862
Atomization free energy at 298.15 K (kcal/mol): -1414.3419075911