Molecule SMILES: CCn1cccc1C#C
Rotational constants A, B, C (GHz): 2.04961, 1.7664, 1.02361
Dipole moment mu (Debye): 1.919
Isotropic polarizability alpha (Bohr^3): 89.77
HOMO energy (Hartree): -0.198
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 1176.2742
Zero-point vibrational energy (Hartree): 0.147646
Internal energy at 0 K (Hartree): -364.826042
Internal energy at 298.15 K (Hartree): -364.817231
Enthalpy at 298.15 K (Hartree): -364.816287
Free energy at 298.15 K (Hartree): -364.859821
Heat capacity at 298.15 K (cal/mol K): 33.126
Atomization energy at 0 K (kcal/mol): -1860.908059932
Atomization energy at 298.15 K (kcal/mol): -1871.378047597
Atomization enthalpy at 298.15 K (kcal/mol): -1881.45395961
Atomization free energy at 298.15 K (kcal/mol): -1739.483185905