Molecule SMILES: C#CC12CC1CC=CC2
Rotational constants A, B, C (GHz): 3.28142, 1.32154, 1.11338
Dipole moment mu (Debye): 0.8038
Isotropic polarizability alpha (Bohr^3): 87.29
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1141.2866
Zero-point vibrational energy (Hartree): 0.160032
Internal energy at 0 K (Hartree): -348.72803
Internal energy at 298.15 K (Hartree): -348.719959
Enthalpy at 298.15 K (Hartree): -348.719015
Free energy at 298.15 K (Hartree): -348.760298
Heat capacity at 298.15 K (cal/mol K): 32.307
Atomization energy at 0 K (kcal/mol): -1948.008819168
Atomization energy at 298.15 K (kcal/mol): -1959.8323437461
Atomization enthalpy at 298.15 K (kcal/mol): -1970.501251764
Atomization free energy at 298.15 K (kcal/mol): -1819.258405075