Molecule SMILES: C#CC1CCCC=CC1
Rotational constants A, B, C (GHz): 2.22637, 1.44736, 1.22874
Dipole moment mu (Debye): 0.6799
Isotropic polarizability alpha (Bohr^3): 88.38
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 1159.4078
Zero-point vibrational energy (Hartree): 0.183655
Internal energy at 0 K (Hartree): -349.93566
Internal energy at 298.15 K (Hartree): -349.926908
Enthalpy at 298.15 K (Hartree): -349.925964
Free energy at 298.15 K (Hartree): -349.968918
Heat capacity at 298.15 K (cal/mol K): 34.253
Atomization energy at 0 K (kcal/mol): -2077.955892924
Atomization energy at 298.15 K (kcal/mol): -2091.1291893611
Atomization enthalpy at 298.15 K (kcal/mol): -2102.984089389
Atomization free energy at 298.15 K (kcal/mol): -1936.455750969