Molecule SMILES: C#CC12CCC(C1)C=C2
Rotational constants A, B, C (GHz): 3.37068, 1.43175, 1.29362
Dipole moment mu (Debye): 0.9013
Isotropic polarizability alpha (Bohr^3): 85.66
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1046.2593
Zero-point vibrational energy (Hartree): 0.161225
Internal energy at 0 K (Hartree): -348.733932
Internal energy at 298.15 K (Hartree): -348.72654
Enthalpy at 298.15 K (Hartree): -348.725596
Free energy at 298.15 K (Hartree): -348.765282
Heat capacity at 298.15 K (cal/mol K): 30.938
Atomization energy at 0 K (kcal/mol): -1951.712377286
Atomization energy at 298.15 K (kcal/mol): -1963.9619804751
Atomization enthalpy at 298.15 K (kcal/mol): -1974.630888493
Atomization free energy at 298.15 K (kcal/mol): -1822.3859099311