Molecule SMILES: C#CC1C2C1C1CC2C1
Rotational constants A, B, C (GHz): 4.98879, 1.07409, 1.07133
Dipole moment mu (Debye): 1.1733
Isotropic polarizability alpha (Bohr^3): 86.78
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.049
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 1188.6058
Zero-point vibrational energy (Hartree): 0.161149
Internal energy at 0 K (Hartree): -348.680855
Internal energy at 298.15 K (Hartree): -348.673686
Enthalpy at 298.15 K (Hartree): -348.672741
Free energy at 298.15 K (Hartree): -348.712154
Heat capacity at 298.15 K (cal/mol K): 30.129
Atomization energy at 0 K (kcal/mol): -1918.4060820931
Atomization energy at 298.15 K (kcal/mol): -1930.795619789
Atomization enthalpy at 298.15 K (kcal/mol): -1941.463900298
Atomization free energy at 298.15 K (kcal/mol): -1789.0476117791