Molecule SMILES: CC1C=CC2CC12C#C
Rotational constants A, B, C (GHz): 2.46011, 1.57955, 1.20918
Dipole moment mu (Debye): 0.6943
Isotropic polarizability alpha (Bohr^3): 87.3
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1100.3935
Zero-point vibrational energy (Hartree): 0.158818
Internal energy at 0 K (Hartree): -348.723852
Internal energy at 298.15 K (Hartree): -348.715466
Enthalpy at 298.15 K (Hartree): -348.714522
Free energy at 298.15 K (Hartree): -348.75632
Heat capacity at 298.15 K (cal/mol K): 33.386
Atomization energy at 0 K (kcal/mol): -1945.3870865661
Atomization energy at 298.15 K (kcal/mol): -1957.0129458091
Atomization enthalpy at 298.15 K (kcal/mol): -1967.681853827
Atomization free energy at 298.15 K (kcal/mol): -1816.7621742731