Molecule SMILES: C#CC1(CC2CC12)C#C
Rotational constants A, B, C (GHz): 2.19692, 1.71092, 1.17184
Dipole moment mu (Debye): 0.9254
Isotropic polarizability alpha (Bohr^3): 84.13
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 1087.5467
Zero-point vibrational energy (Hartree): 0.133777
Internal energy at 0 K (Hartree): -347.448575
Internal energy at 298.15 K (Hartree): -347.440104
Enthalpy at 298.15 K (Hartree): -347.439159
Free energy at 298.15 K (Hartree): -347.481265
Heat capacity at 298.15 K (cal/mol K): 33.217
Atomization energy at 0 K (kcal/mol): -1772.990911487
Atomization energy at 298.15 K (kcal/mol): -1782.7863269771
Atomization enthalpy at 298.15 K (kcal/mol): -1792.268615476
Atomization free energy at 298.15 K (kcal/mol): -1657.8762679641