Molecule SMILES: CC12C3C4C3C1C(O)C24
Rotational constants A, B, C (GHz): 2.69123, 1.93954, 1.49177
Dipole moment mu (Debye): 1.2623
Isotropic polarizability alpha (Bohr^3): 77.83
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3083
Electronic spatial extent r2 (Bohr^2): 944.0594
Zero-point vibrational energy (Hartree): 0.159787
Internal energy at 0 K (Hartree): -385.816459
Internal energy at 298.15 K (Hartree): -385.809124
Enthalpy at 298.15 K (Hartree): -385.80818
Free energy at 298.15 K (Hartree): -385.84761
Heat capacity at 298.15 K (cal/mol K): 30.485
Atomization energy at 0 K (kcal/mol): -1866.8229597661
Atomization energy at 298.15 K (kcal/mol): -1879.1077034591
Atomization enthalpy at 298.15 K (kcal/mol): -1889.776611477
Atomization free energy at 298.15 K (kcal/mol): -1737.115594448