Molecule SMILES: OC12CC3C(C1)C23C#C
Rotational constants A, B, C (GHz): 2.62824, 1.58396, 1.33541
Dipole moment mu (Debye): 1.9886
Isotropic polarizability alpha (Bohr^3): 81.11
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1018.734
Zero-point vibrational energy (Hartree): 0.134751
Internal energy at 0 K (Hartree): -384.607764
Internal energy at 298.15 K (Hartree): -384.599684
Enthalpy at 298.15 K (Hartree): -384.59874
Free energy at 298.15 K (Hartree): -384.640199
Heat capacity at 298.15 K (cal/mol K): 31.706
Atomization energy at 0 K (kcal/mol): -1736.207588925
Atomization energy at 298.15 K (kcal/mol): -1746.2477329251
Atomization enthalpy at 298.15 K (kcal/mol): -1755.730648933
Atomization free energy at 298.15 K (kcal/mol): -1620.676906935