Molecule SMILES: OC12C3C4C3C1(C=O)C24
Rotational constants A, B, C (GHz): 2.75731, 1.67437, 1.27491
Dipole moment mu (Debye): 4.7245
Isotropic polarizability alpha (Bohr^3): 71.25
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 975.9381
Zero-point vibrational energy (Hartree): 0.110679
Internal energy at 0 K (Hartree): -420.519235
Internal energy at 298.15 K (Hartree): -420.511854
Enthalpy at 298.15 K (Hartree): -420.51091
Free energy at 298.15 K (Hartree): -420.551107
Heat capacity at 298.15 K (cal/mol K): 28.569
Atomization energy at 0 K (kcal/mol): -1544.3216118151
Atomization energy at 298.15 K (kcal/mol): -1553.0226516091
Atomization enthalpy at 298.15 K (kcal/mol): -1561.319575607
Atomization free energy at 298.15 K (kcal/mol): -1441.5525803581