Molecule SMILES: C#CCC1(CC1)CC#C
Rotational constants A, B, C (GHz): 1.91546, 1.38226, 0.95029
Dipole moment mu (Debye): 0.7114
Isotropic polarizability alpha (Bohr^3): 86.15
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0485
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 1295.8796
Zero-point vibrational energy (Hartree): 0.15598
Internal energy at 0 K (Hartree): -348.675507
Internal energy at 298.15 K (Hartree): -348.665771
Enthalpy at 298.15 K (Hartree): -348.664826
Free energy at 298.15 K (Hartree): -348.710344
Heat capacity at 298.15 K (cal/mol K): 36.638
Atomization energy at 0 K (kcal/mol): -1915.050163961
Atomization energy at 298.15 K (kcal/mol): -1925.8288860541
Atomization enthalpy at 298.15 K (kcal/mol): -1936.497166563
Atomization free energy at 298.15 K (kcal/mol): -1787.9118204891