Molecule SMILES: C#CC1CCC2CC2C1
Rotational constants A, B, C (GHz): 3.54261, 1.12746, 0.9522
Dipole moment mu (Debye): 0.8107
Isotropic polarizability alpha (Bohr^3): 87.84
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0603
HOMO-LUMO gap (Hartree): 0.3122
Electronic spatial extent r2 (Bohr^2): 1282.2575
Zero-point vibrational energy (Hartree): 0.184259
Internal energy at 0 K (Hartree): -349.927632
Internal energy at 298.15 K (Hartree): -349.919303
Enthalpy at 298.15 K (Hartree): -349.918359
Free energy at 298.15 K (Hartree): -349.960349
Heat capacity at 298.15 K (cal/mol K): 33.427
Atomization energy at 0 K (kcal/mol): -2072.9182506721
Atomization energy at 298.15 K (kcal/mol): -2086.3569834161
Atomization enthalpy at 298.15 K (kcal/mol): -2098.211883444
Atomization free energy at 298.15 K (kcal/mol): -1931.0786263481