Molecule SMILES: C#CCC1C=CC2CC12
Rotational constants A, B, C (GHz): 4.12238, 1.05184, 0.91711
Dipole moment mu (Debye): 0.8533
Isotropic polarizability alpha (Bohr^3): 86.1
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 1289.7226
Zero-point vibrational energy (Hartree): 0.159658
Internal energy at 0 K (Hartree): -348.716644
Internal energy at 298.15 K (Hartree): -348.708509
Enthalpy at 298.15 K (Hartree): -348.707564
Free energy at 298.15 K (Hartree): -348.749431
Heat capacity at 298.15 K (cal/mol K): 32.115
Atomization energy at 0 K (kcal/mol): -1940.864001694
Atomization energy at 298.15 K (kcal/mol): -1952.6473656961
Atomization enthalpy at 298.15 K (kcal/mol): -1963.315646205
Atomization free energy at 298.15 K (kcal/mol): -1812.4392647721