Molecule SMILES: C#CC1CC2(C1)CC2
Rotational constants A, B, C (GHz): 6.62138, 1.11826, 1.08986
Dipole moment mu (Debye): 0.7388
Isotropic polarizability alpha (Bohr^3): 79.37
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0514
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 1129.3792
Zero-point vibrational energy (Hartree): 0.15304
Internal energy at 0 K (Hartree): -310.610457
Internal energy at 298.15 K (Hartree): -310.602611
Enthalpy at 298.15 K (Hartree): -310.601667
Free energy at 298.15 K (Hartree): -310.642653
Heat capacity at 298.15 K (cal/mol K): 30.408
Atomization energy at 0 K (kcal/mol): -1778.078754459
Atomization energy at 298.15 K (kcal/mol): -1789.1542883091
Atomization enthalpy at 298.15 K (kcal/mol): -1799.230827831
Atomization free energy at 298.15 K (kcal/mol): -1658.410278123