Molecule SMILES: CC1CCC(CC1)C#C
Rotational constants A, B, C (GHz): 4.14813, 0.91367, 0.79031
Dipole moment mu (Debye): 0.8243
Isotropic polarizability alpha (Bohr^3): 92.21
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0615
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 1504.8337
Zero-point vibrational energy (Hartree): 0.206379
Internal energy at 0 K (Hartree): -351.156085
Internal energy at 298.15 K (Hartree): -351.14677
Enthalpy at 298.15 K (Hartree): -351.145826
Free energy at 298.15 K (Hartree): -351.189694
Heat capacity at 298.15 K (cal/mol K): 36.701
Atomization energy at 0 K (kcal/mol): -2215.9319443351
Atomization energy at 298.15 K (kcal/mol): -2230.5290586931
Atomization enthalpy at 298.15 K (kcal/mol): -2243.569950731
Atomization free energy at 298.15 K (kcal/mol): -2061.281096267