Molecule SMILES: CC#CC1(C)CC2CC12
Rotational constants A, B, C (GHz): 2.77704, 1.08282, 0.91469
Dipole moment mu (Debye): 0.0829
Isotropic polarizability alpha (Bohr^3): 91.7
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0586
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 1399.8454
Zero-point vibrational energy (Hartree): 0.181105
Internal energy at 0 K (Hartree): -349.908246
Internal energy at 298.15 K (Hartree): -349.89858
Enthalpy at 298.15 K (Hartree): -349.897636
Free energy at 298.15 K (Hartree): -349.943612
Heat capacity at 298.15 K (cal/mol K): 35.846
Atomization energy at 0 K (kcal/mol): -2060.7533611981
Atomization energy at 298.15 K (kcal/mol): -2073.3531144091
Atomization enthalpy at 298.15 K (kcal/mol): -2085.208014437
Atomization free energy at 298.15 K (kcal/mol): -1920.576008215