Molecule SMILES: C#CC1=CC=CC=CC1
Rotational constants A, B, C (GHz): 3.48611, 1.25259, 0.99317
Dipole moment mu (Debye): 0.454
Isotropic polarizability alpha (Bohr^3): 97.35
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): -0.0515
HOMO-LUMO gap (Hartree): 0.159
Electronic spatial extent r2 (Bohr^2): 1183.0107
Zero-point vibrational energy (Hartree): 0.136827
Internal energy at 0 K (Hartree): -347.547329
Internal energy at 298.15 K (Hartree): -347.539503
Enthalpy at 298.15 K (Hartree): -347.538559
Free energy at 298.15 K (Hartree): -347.57942
Heat capacity at 298.15 K (cal/mol K): 30.896
Atomization energy at 0 K (kcal/mol): -1834.959935273
Atomization energy at 298.15 K (kcal/mol): -1845.1600940681
Atomization enthalpy at 298.15 K (kcal/mol): -1854.643010076
Atomization free energy at 298.15 K (kcal/mol): -1719.4694138591