Molecule SMILES: C#CC1=CC2CC2CC1
Rotational constants A, B, C (GHz): 3.80882, 1.15694, 0.98026
Dipole moment mu (Debye): 1.2432
Isotropic polarizability alpha (Bohr^3): 92.21
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 1231.7014
Zero-point vibrational energy (Hartree): 0.160709
Internal energy at 0 K (Hartree): -348.733696
Internal energy at 298.15 K (Hartree): -348.725751
Enthalpy at 298.15 K (Hartree): -348.724807
Free energy at 298.15 K (Hartree): -348.765854
Heat capacity at 298.15 K (cal/mol K): 32.008
Atomization energy at 0 K (kcal/mol): -1951.5642851621
Atomization energy at 298.15 K (kcal/mol): -1963.4668758741
Atomization enthalpy at 298.15 K (kcal/mol): -1974.135783892
Atomization free energy at 298.15 K (kcal/mol): -1822.7448450791