Molecule SMILES: CC12CCC34OC(C13)C24
Rotational constants A, B, C (GHz): 2.95486, 1.95392, 1.40774
Dipole moment mu (Debye): 2.2327
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 952.68
Zero-point vibrational energy (Hartree): 0.159861
Internal energy at 0 K (Hartree): -385.789267
Internal energy at 298.15 K (Hartree): -385.782286
Enthalpy at 298.15 K (Hartree): -385.781342
Free energy at 298.15 K (Hartree): -385.820069
Heat capacity at 298.15 K (cal/mol K): 29.465
Atomization energy at 0 K (kcal/mol): -1849.759735038
Atomization energy at 298.15 K (kcal/mol): -1862.2666169171
Atomization enthalpy at 298.15 K (kcal/mol): -1872.935524935
Atomization free energy at 298.15 K (kcal/mol): -1719.833369079