Molecule SMILES: C#CC12CCC3C1CC23
Rotational constants A, B, C (GHz): 2.98011, 1.70393, 1.26063
Dipole moment mu (Debye): 0.7225
Isotropic polarizability alpha (Bohr^3): 85.96
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0467
HOMO-LUMO gap (Hartree): 0.2962
Electronic spatial extent r2 (Bohr^2): 1026.1385
Zero-point vibrational energy (Hartree): 0.160891
Internal energy at 0 K (Hartree): -348.691119
Internal energy at 298.15 K (Hartree): -348.683862
Enthalpy at 298.15 K (Hartree): -348.682918
Free energy at 298.15 K (Hartree): -348.722428
Heat capacity at 298.15 K (cal/mol K): 30.165
Atomization energy at 0 K (kcal/mol): -1924.8468344691
Atomization energy at 298.15 K (kcal/mol): -1937.1811513731
Atomization enthalpy at 298.15 K (kcal/mol): -1947.850059391
Atomization free energy at 298.15 K (kcal/mol): -1795.494639245