Molecule SMILES: C#CC1CC=CC11CC1
Rotational constants A, B, C (GHz): 2.25875, 1.74086, 1.10456
Dipole moment mu (Debye): 0.4761
Isotropic polarizability alpha (Bohr^3): 87.35
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1124.3705
Zero-point vibrational energy (Hartree): 0.15911
Internal energy at 0 K (Hartree): -348.720016
Internal energy at 298.15 K (Hartree): -348.711736
Enthalpy at 298.15 K (Hartree): -348.710792
Free energy at 298.15 K (Hartree): -348.752759
Heat capacity at 298.15 K (cal/mol K): 32.804
Atomization energy at 0 K (kcal/mol): -1942.979962042
Atomization energy at 298.15 K (kcal/mol): -1954.672337239
Atomization enthalpy at 298.15 K (kcal/mol): -1965.341245257
Atomization free energy at 298.15 K (kcal/mol): -1814.5276147241