Molecule SMILES: CC#CC#CC(C)(C)C
Rotational constants A, B, C (GHz): 4.38469, 0.54392, 0.54392
Dipole moment mu (Debye): 0.0412
Isotropic polarizability alpha (Bohr^3): 108.42
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 2197.1626
Zero-point vibrational energy (Hartree): 0.178702
Internal energy at 0 K (Hartree): -349.930925
Internal energy at 298.15 K (Hartree): -349.919454
Enthalpy at 298.15 K (Hartree): -349.91851
Free energy at 298.15 K (Hartree): -349.969839
Heat capacity at 298.15 K (cal/mol K): 40.33
Atomization energy at 0 K (kcal/mol): -2074.984637809
Atomization energy at 298.15 K (kcal/mol): -2086.451737275
Atomization enthalpy at 298.15 K (kcal/mol): -2098.306637303
Atomization free energy at 298.15 K (kcal/mol): -1937.033686758