Molecule SMILES: CC1CC(C)C(C1)C#C
Rotational constants A, B, C (GHz): 2.48926, 1.1666, 0.84879
Dipole moment mu (Debye): 0.8127
Isotropic polarizability alpha (Bohr^3): 92.16
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0571
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 1435.4065
Zero-point vibrational energy (Hartree): 0.205131
Internal energy at 0 K (Hartree): -351.150855
Internal energy at 298.15 K (Hartree): -351.14093
Enthalpy at 298.15 K (Hartree): -351.139986
Free energy at 298.15 K (Hartree): -351.18597
Heat capacity at 298.15 K (cal/mol K): 37.872
Atomization energy at 0 K (kcal/mol): -2212.650072265
Atomization energy at 298.15 K (kcal/mol): -2226.8644061331
Atomization enthalpy at 298.15 K (kcal/mol): -2239.905298171
Atomization free energy at 298.15 K (kcal/mol): -2058.9442527511