Molecule SMILES: C#CC1C2C3CC1CC23
Rotational constants A, B, C (GHz): 3.53233, 1.42489, 1.39563
Dipole moment mu (Debye): 0.761
Isotropic polarizability alpha (Bohr^3): 83.36
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0557
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 1011.0243
Zero-point vibrational energy (Hartree): 0.162069
Internal energy at 0 K (Hartree): -348.735328
Internal energy at 298.15 K (Hartree): -348.728365
Enthalpy at 298.15 K (Hartree): -348.727421
Free energy at 298.15 K (Hartree): -348.766391
Heat capacity at 298.15 K (cal/mol K): 29.416
Atomization energy at 0 K (kcal/mol): -1952.58837985
Atomization energy at 298.15 K (kcal/mol): -1965.1071844001
Atomization enthalpy at 298.15 K (kcal/mol): -1975.776092418
Atomization free energy at 298.15 K (kcal/mol): -1823.0818174121