Molecule SMILES: C#CC1=CC2CC1C=C2
Rotational constants A, B, C (GHz): 3.84627, 1.30771, 1.23185
Dipole moment mu (Debye): 0.7458
Isotropic polarizability alpha (Bohr^3): 86.85
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.1864
Electronic spatial extent r2 (Bohr^2): 1058.4812
Zero-point vibrational energy (Hartree): 0.137516
Internal energy at 0 K (Hartree): -347.517096
Internal energy at 298.15 K (Hartree): -347.510097
Enthalpy at 298.15 K (Hartree): -347.509153
Free energy at 298.15 K (Hartree): -347.548241
Heat capacity at 298.15 K (cal/mol K): 29.164
Atomization energy at 0 K (kcal/mol): -1815.988455676
Atomization energy at 298.15 K (kcal/mol): -1826.707564414
Atomization enthalpy at 298.15 K (kcal/mol): -1836.190480422
Atomization free energy at 298.15 K (kcal/mol): -1699.9043107481