Molecule SMILES: CC12COC34CC(C13)C24
Rotational constants A, B, C (GHz): 3.00502, 1.97322, 1.42613
Dipole moment mu (Debye): 1.545
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 947.5941
Zero-point vibrational energy (Hartree): 0.160086
Internal energy at 0 K (Hartree): -385.796175
Internal energy at 298.15 K (Hartree): -385.789263
Enthalpy at 298.15 K (Hartree): -385.788318
Free energy at 298.15 K (Hartree): -385.826913
Heat capacity at 298.15 K (cal/mol K): 29.171
Atomization energy at 0 K (kcal/mol): -1854.0945672101
Atomization energy at 298.15 K (kcal/mol): -1866.64474721
Atomization enthalpy at 298.15 K (kcal/mol): -1877.313027719
Atomization free energy at 298.15 K (kcal/mol): -1724.128040675