Molecule SMILES: C#CC1=CCC=CCC1
Rotational constants A, B, C (GHz): 3.15517, 1.20092, 0.94062
Dipole moment mu (Debye): 0.7213
Isotropic polarizability alpha (Bohr^3): 91.86
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 1265.7122
Zero-point vibrational energy (Hartree): 0.159632
Internal energy at 0 K (Hartree): -348.735508
Internal energy at 298.15 K (Hartree): -348.726919
Enthalpy at 298.15 K (Hartree): -348.725975
Free energy at 298.15 K (Hartree): -348.768953
Heat capacity at 298.15 K (cal/mol K): 33.052
Atomization energy at 0 K (kcal/mol): -1952.70133147
Atomization energy at 298.15 K (kcal/mol): -1964.1998063861
Atomization enthalpy at 298.15 K (kcal/mol): -1974.868714404
Atomization free energy at 298.15 K (kcal/mol): -1824.6894954701