Molecule SMILES: CC1(C#C)C2CC1CC2
Rotational constants A, B, C (GHz): 2.42918, 1.7737, 1.32702
Dipole moment mu (Debye): 0.5264
Isotropic polarizability alpha (Bohr^3): 87.65
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0484
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 1056.4025
Zero-point vibrational energy (Hartree): 0.183505
Internal energy at 0 K (Hartree): -349.915819
Internal energy at 298.15 K (Hartree): -349.907579
Enthalpy at 298.15 K (Hartree): -349.906635
Free energy at 298.15 K (Hartree): -349.947885
Heat capacity at 298.15 K (cal/mol K): 33.831
Atomization energy at 0 K (kcal/mol): -2065.505486855
Atomization energy at 298.15 K (kcal/mol): -2079.0000679001
Atomization enthalpy at 298.15 K (kcal/mol): -2090.854967928
Atomization free energy at 298.15 K (kcal/mol): -1923.257354172