Molecule SMILES: C#CC1C=CC=CC=C1
Rotational constants A, B, C (GHz): 2.29445, 1.60372, 1.45463
Dipole moment mu (Debye): 0.6832
Isotropic polarizability alpha (Bohr^3): 87.32
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.1821
Electronic spatial extent r2 (Bohr^2): 1018.3958
Zero-point vibrational energy (Hartree): 0.136787
Internal energy at 0 K (Hartree): -347.530888
Internal energy at 298.15 K (Hartree): -347.523046
Enthalpy at 298.15 K (Hartree): -347.522102
Free energy at 298.15 K (Hartree): -347.563041
Heat capacity at 298.15 K (cal/mol K): 30.827
Atomization energy at 0 K (kcal/mol): -1824.643059804
Atomization energy at 298.15 K (kcal/mol): -1834.8331784551
Atomization enthalpy at 298.15 K (kcal/mol): -1844.316094463
Atomization free energy at 298.15 K (kcal/mol): -1709.1914439481