Molecule SMILES: CC#CC1C2CC=CC12
Rotational constants A, B, C (GHz): 3.03516, 1.11161, 1.02532
Dipole moment mu (Debye): 0.2427
Isotropic polarizability alpha (Bohr^3): 89.1
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 1283.5669
Zero-point vibrational energy (Hartree): 0.159488
Internal energy at 0 K (Hartree): -348.730788
Internal energy at 298.15 K (Hartree): -348.722086
Enthalpy at 298.15 K (Hartree): -348.721142
Free energy at 298.15 K (Hartree): -348.765581
Heat capacity at 298.15 K (cal/mol K): 32.185
Atomization energy at 0 K (kcal/mol): -1949.7394889901
Atomization energy at 298.15 K (kcal/mol): -1961.1670553891
Atomization enthalpy at 298.15 K (kcal/mol): -1971.835963407
Atomization free energy at 298.15 K (kcal/mol): -1822.5735351221