Molecule SMILES: C#CC1CCCCCC1
Rotational constants A, B, C (GHz): 2.8436, 1.12811, 0.87128
Dipole moment mu (Debye): 0.9047
Isotropic polarizability alpha (Bohr^3): 91.37
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.3147
Electronic spatial extent r2 (Bohr^2): 1391.3846
Zero-point vibrational energy (Hartree): 0.207536
Internal energy at 0 K (Hartree): -351.141565
Internal energy at 298.15 K (Hartree): -351.13243
Enthalpy at 298.15 K (Hartree): -351.131486
Free energy at 298.15 K (Hartree): -351.175205
Heat capacity at 298.15 K (cal/mol K): 35.836
Atomization energy at 0 K (kcal/mol): -2206.8205136551
Atomization energy at 298.15 K (kcal/mol): -2221.5305796331
Atomization enthalpy at 298.15 K (kcal/mol): -2234.571471671
Atomization free energy at 298.15 K (kcal/mol): -2052.1891183661