Molecule SMILES: C#CC12CC3C(CC13)C2
Rotational constants A, B, C (GHz): 3.39337, 1.45442, 1.35704
Dipole moment mu (Debye): 0.8567
Isotropic polarizability alpha (Bohr^3): 85.95
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0469
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 1022.9113
Zero-point vibrational energy (Hartree): 0.161142
Internal energy at 0 K (Hartree): -348.693024
Internal energy at 298.15 K (Hartree): -348.685994
Enthalpy at 298.15 K (Hartree): -348.68505
Free energy at 298.15 K (Hartree): -348.724087
Heat capacity at 298.15 K (cal/mol K): 29.861
Atomization energy at 0 K (kcal/mol): -1926.042239114
Atomization energy at 298.15 K (kcal/mol): -1938.5190005611
Atomization enthalpy at 298.15 K (kcal/mol): -1949.187908579
Atomization free energy at 298.15 K (kcal/mol): -1796.5356766761