Molecule SMILES: C#CCC1CC2(C1)CC2
Rotational constants A, B, C (GHz): 4.83135, 0.79102, 0.74104
Dipole moment mu (Debye): 0.6277
Isotropic polarizability alpha (Bohr^3): 89.49
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0548
HOMO-LUMO gap (Hartree): 0.3097
Electronic spatial extent r2 (Bohr^2): 1579.1883
Zero-point vibrational energy (Hartree): 0.181328
Internal energy at 0 K (Hartree): -349.898385
Internal energy at 298.15 K (Hartree): -349.889216
Enthalpy at 298.15 K (Hartree): -349.888272
Free energy at 298.15 K (Hartree): -349.932766
Heat capacity at 298.15 K (cal/mol K): 35.256
Atomization energy at 0 K (kcal/mol): -2054.5654949491
Atomization energy at 298.15 K (kcal/mol): -2067.4771201331
Atomization enthalpy at 298.15 K (kcal/mol): -2079.332020161
Atomization free energy at 298.15 K (kcal/mol): -1913.7700456011