Molecule SMILES: CC(C)(C)C1(CC1)C#C
Rotational constants A, B, C (GHz): 2.04505, 1.52762, 1.18565
Dipole moment mu (Debye): 0.67
Isotropic polarizability alpha (Bohr^3): 91.29
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0551
HOMO-LUMO gap (Hartree): 0.295
Electronic spatial extent r2 (Bohr^2): 1207.8817
Zero-point vibrational energy (Hartree): 0.202376
Internal energy at 0 K (Hartree): -351.118775
Internal energy at 298.15 K (Hartree): -351.108316
Enthalpy at 298.15 K (Hartree): -351.107372
Free energy at 298.15 K (Hartree): -351.15327
Heat capacity at 298.15 K (cal/mol K): 40.926
Atomization energy at 0 K (kcal/mol): -2192.5195835451
Atomization energy at 298.15 K (kcal/mol): -2206.3988276071
Atomization enthalpy at 298.15 K (kcal/mol): -2219.439719645
Atomization free energy at 298.15 K (kcal/mol): -2038.4247084511