Molecule SMILES: OC12C3C4C3C1(O)C24
Rotational constants A, B, C (GHz): 3.04267, 2.73642, 1.89346
Dipole moment mu (Debye): 2.2749
Isotropic polarizability alpha (Bohr^3): 60.64
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 719.2579
Zero-point vibrational energy (Hartree): 0.105588
Internal energy at 0 K (Hartree): -382.409572
Internal energy at 298.15 K (Hartree): -382.403056
Enthalpy at 298.15 K (Hartree): -382.402112
Free energy at 298.15 K (Hartree): -382.439663
Heat capacity at 298.15 K (cal/mol K): 26.409
Atomization energy at 0 K (kcal/mol): -1379.3551432961
Atomization energy at 298.15 K (kcal/mol): -1387.709798122
Atomization enthalpy at 298.15 K (kcal/mol): -1395.414353624
Atomization free energy at 298.15 K (kcal/mol): -1284.5956367151