Molecule SMILES: C#CCC1CCC11CC1
Rotational constants A, B, C (GHz): 3.32905, 1.00449, 0.85068
Dipole moment mu (Debye): 0.6932
Isotropic polarizability alpha (Bohr^3): 88.89
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0568
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 1408.5857
Zero-point vibrational energy (Hartree): 0.181286
Internal energy at 0 K (Hartree): -349.897961
Internal energy at 298.15 K (Hartree): -349.888724
Enthalpy at 298.15 K (Hartree): -349.88778
Free energy at 298.15 K (Hartree): -349.932393
Heat capacity at 298.15 K (cal/mol K): 35.313
Atomization energy at 0 K (kcal/mol): -2054.2994311331
Atomization energy at 298.15 K (kcal/mol): -2067.1683857051
Atomization enthalpy at 298.15 K (kcal/mol): -2079.023285733
Atomization free energy at 298.15 K (kcal/mol): -1913.5359847441