Molecule SMILES: CC1C2C=CC(C#C)C12
Rotational constants A, B, C (GHz): 2.56383, 1.56225, 1.26721
Dipole moment mu (Debye): 0.7145
Isotropic polarizability alpha (Bohr^3): 85.33
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 1071.2173
Zero-point vibrational energy (Hartree): 0.15915
Internal energy at 0 K (Hartree): -348.715412
Internal energy at 298.15 K (Hartree): -348.707076
Enthalpy at 298.15 K (Hartree): -348.706132
Free energy at 298.15 K (Hartree): -348.74796
Heat capacity at 298.15 K (cal/mol K): 32.87
Atomization energy at 0 K (kcal/mol): -1940.0909106061
Atomization energy at 298.15 K (kcal/mol): -1951.748145299
Atomization enthalpy at 298.15 K (kcal/mol): -1962.417053317
Atomization free energy at 298.15 K (kcal/mol): -1811.516199033