Molecule SMILES: CCC(C)C#CC
Rotational constants A, B, C (GHz): 5.72019, 1.15024, 1.00546
Dipole moment mu (Debye): 0.1229
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0641
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 1220.8476
Zero-point vibrational energy (Hartree): 0.169246
Internal energy at 0 K (Hartree): -273.773506
Internal energy at 298.15 K (Hartree): -273.763974
Enthalpy at 298.15 K (Hartree): -273.76303
Free energy at 298.15 K (Hartree): -273.809041
Heat capacity at 298.15 K (cal/mol K): 32.502
Atomization energy at 0 K (kcal/mol): -1783.898900434
Atomization energy at 298.15 K (kcal/mol): -1794.8043793451
Atomization enthalpy at 298.15 K (kcal/mol): -1805.474542381
Atomization free energy at 298.15 K (kcal/mol): -1662.081833282