Molecule SMILES: C#CC1=CCC2CC2C1
Rotational constants A, B, C (GHz): 3.63944, 1.17479, 0.98793
Dipole moment mu (Debye): 0.9242
Isotropic polarizability alpha (Bohr^3): 90.28
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 1228.1262
Zero-point vibrational energy (Hartree): 0.160328
Internal energy at 0 K (Hartree): -348.732686
Internal energy at 298.15 K (Hartree): -348.724629
Enthalpy at 298.15 K (Hartree): -348.723684
Free energy at 298.15 K (Hartree): -348.765158
Heat capacity at 298.15 K (cal/mol K): 32.026
Atomization energy at 0 K (kcal/mol): -1950.930501072
Atomization energy at 298.15 K (kcal/mol): -1962.7628107761
Atomization enthalpy at 298.15 K (kcal/mol): -1973.431091285
Atomization free energy at 298.15 K (kcal/mol): -1822.308098815