Molecule SMILES: OC12C3C1C1CC3C21
Rotational constants A, B, C (GHz): 5.02189, 2.01677, 1.96529
Dipole moment mu (Debye): 1.2972
Isotropic polarizability alpha (Bohr^3): 67.03
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 735.5973
Zero-point vibrational energy (Hartree): 0.132021
Internal energy at 0 K (Hartree): -346.522283
Internal energy at 298.15 K (Hartree): -346.516497
Enthalpy at 298.15 K (Hartree): -346.515552
Free energy at 298.15 K (Hartree): -346.551663
Heat capacity at 298.15 K (cal/mol K): 24.679
Atomization energy at 0 K (kcal/mol): -1586.4155430441
Atomization energy at 298.15 K (kcal/mol): -1597.0060124371
Atomization enthalpy at 298.15 K (kcal/mol): -1605.89593244
Atomization free energy at 298.15 K (kcal/mol): -1478.094939464