Molecule SMILES: C#CC1CC2CC12C#C
Rotational constants A, B, C (GHz): 2.42103, 1.41405, 1.09552
Dipole moment mu (Debye): 0.9184
Isotropic polarizability alpha (Bohr^3): 86.58
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1150.8866
Zero-point vibrational energy (Hartree): 0.134074
Internal energy at 0 K (Hartree): -347.45964
Internal energy at 298.15 K (Hartree): -347.451133
Enthalpy at 298.15 K (Hartree): -347.450189
Free energy at 298.15 K (Hartree): -347.492569
Heat capacity at 298.15 K (cal/mol K): 33.114
Atomization energy at 0 K (kcal/mol): -1779.934298572
Atomization energy at 298.15 K (kcal/mol): -1789.7071237381
Atomization enthalpy at 298.15 K (kcal/mol): -1799.190039746
Atomization free energy at 298.15 K (kcal/mol): -1664.9696297001