Molecule SMILES: CC(C)C1(CCC1)C#C
Rotational constants A, B, C (GHz): 2.02908, 1.38991, 1.19562
Dipole moment mu (Debye): 0.5846
Isotropic polarizability alpha (Bohr^3): 91.06
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0542
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 1243.8844
Zero-point vibrational energy (Hartree): 0.20379
Internal energy at 0 K (Hartree): -351.122046
Internal energy at 298.15 K (Hartree): -351.111879
Enthalpy at 298.15 K (Hartree): -351.110935
Free energy at 298.15 K (Hartree): -351.156475
Heat capacity at 298.15 K (cal/mol K): 39.001
Atomization energy at 0 K (kcal/mol): -2194.5721654841
Atomization energy at 298.15 K (kcal/mol): -2208.6346421741
Atomization enthalpy at 298.15 K (kcal/mol): -2221.675534212
Atomization free energy at 298.15 K (kcal/mol): -2040.4358747961