Molecule SMILES: OC12C3C4C1C4(C#C)C23
Rotational constants A, B, C (GHz): 4.49573, 1.2114, 1.15812
Dipole moment mu (Debye): 0.7512
Isotropic polarizability alpha (Bohr^3): 77.08
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1063.145
Zero-point vibrational energy (Hartree): 0.110389
Internal energy at 0 K (Hartree): -383.338546
Internal energy at 298.15 K (Hartree): -383.331139
Enthalpy at 298.15 K (Hartree): -383.330195
Free energy at 298.15 K (Hartree): -383.370012
Heat capacity at 298.15 K (cal/mol K): 29.97
Atomization energy at 0 K (kcal/mol): -1567.6134908771
Atomization energy at 298.15 K (kcal/mol): -1576.298842946
Atomization enthalpy at 298.15 K (kcal/mol): -1584.595766944
Atomization free energy at 298.15 K (kcal/mol): -1464.845714438