Molecule SMILES: CC1C(C)C1(C#C)C#C
Rotational constants A, B, C (GHz): 1.9471, 1.38919, 1.18658
Dipole moment mu (Debye): 1.2663
Isotropic polarizability alpha (Bohr^3): 89.73
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1208.4431
Zero-point vibrational energy (Hartree): 0.155054
Internal energy at 0 K (Hartree): -348.680497
Internal energy at 298.15 K (Hartree): -348.670187
Enthalpy at 298.15 K (Hartree): -348.669242
Free energy at 298.15 K (Hartree): -348.715095
Heat capacity at 298.15 K (cal/mol K): 38.331
Atomization energy at 0 K (kcal/mol): -1918.181433871
Atomization energy at 298.15 K (kcal/mol): -1928.5999657981
Atomization enthalpy at 298.15 K (kcal/mol): -1939.268246307
Atomization free energy at 298.15 K (kcal/mol): -1790.8931157481