Molecule SMILES: C#CCC1C2CC=CC12
Rotational constants A, B, C (GHz): 3.53058, 1.08186, 1.03513
Dipole moment mu (Debye): 0.9517
Isotropic polarizability alpha (Bohr^3): 85.55
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1236.8359
Zero-point vibrational energy (Hartree): 0.159586
Internal energy at 0 K (Hartree): -348.716396
Internal energy at 298.15 K (Hartree): -348.708216
Enthalpy at 298.15 K (Hartree): -348.707272
Free energy at 298.15 K (Hartree): -348.749517
Heat capacity at 298.15 K (cal/mol K): 32.051
Atomization energy at 0 K (kcal/mol): -1940.708379462
Atomization energy at 298.15 K (kcal/mol): -1952.4635055591
Atomization enthalpy at 298.15 K (kcal/mol): -1963.132413577
Atomization free energy at 298.15 K (kcal/mol): -1812.4932305461