Molecule SMILES: OC12C3C4C3C1(C#C)C24
Rotational constants A, B, C (GHz): 2.91536, 1.67906, 1.29111
Dipole moment mu (Debye): 2.1064
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 974.0538
Zero-point vibrational energy (Hartree): 0.110326
Internal energy at 0 K (Hartree): -383.338545
Internal energy at 298.15 K (Hartree): -383.331083
Enthalpy at 298.15 K (Hartree): -383.330139
Free energy at 298.15 K (Hartree): -383.370099
Heat capacity at 298.15 K (cal/mol K): 30.005
Atomization energy at 0 K (kcal/mol): -1567.6128633681
Atomization energy at 298.15 K (kcal/mol): -1576.2637024421
Atomization enthalpy at 298.15 K (kcal/mol): -1584.56062644
Atomization free energy at 298.15 K (kcal/mol): -1464.9003077211