Molecule SMILES: CCC(C)C(C)(C)C#C
Rotational constants A, B, C (GHz): 2.37063, 1.06263, 0.93746
Dipole moment mu (Debye): 0.6082
Isotropic polarizability alpha (Bohr^3): 94.74
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 1455.2159
Zero-point vibrational energy (Hartree): 0.225235
Internal energy at 0 K (Hartree): -352.335209
Internal energy at 298.15 K (Hartree): -352.32356
Enthalpy at 298.15 K (Hartree): -352.322616
Free energy at 298.15 K (Hartree): -352.371402
Heat capacity at 298.15 K (cal/mol K): 43.799
Atomization energy at 0 K (kcal/mol): -2327.9912465371
Atomization energy at 298.15 K (kcal/mol): -2342.9008603771
Atomization enthalpy at 298.15 K (kcal/mol): -2357.127744425
Atomization free energy at 298.15 K (kcal/mol): -2161.590919953