Molecule SMILES: CC12CC3C4C3C1(O)C24
Rotational constants A, B, C (GHz): 2.57794, 2.01779, 1.48387
Dipole moment mu (Debye): 1.3003
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 948.0675
Zero-point vibrational energy (Hartree): 0.159696
Internal energy at 0 K (Hartree): -385.846432
Internal energy at 298.15 K (Hartree): -385.838921
Enthalpy at 298.15 K (Hartree): -385.837977
Free energy at 298.15 K (Hartree): -385.87769
Heat capacity at 298.15 K (cal/mol K): 31.156
Atomization energy at 0 K (kcal/mol): -1885.6312870231
Atomization energy at 298.15 K (kcal/mol): -1897.8055891321
Atomization enthalpy at 298.15 K (kcal/mol): -1908.47449715
Atomization free energy at 298.15 K (kcal/mol): -1755.991065168