Molecule SMILES: CCC(C#C)C(C)C#C
Rotational constants A, B, C (GHz): 2.16309, 1.20677, 0.82854
Dipole moment mu (Debye): 0.9215
Isotropic polarizability alpha (Bohr^3): 90.37
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0461
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1441.0307
Zero-point vibrational energy (Hartree): 0.178387
Internal energy at 0 K (Hartree): -349.894124
Internal energy at 298.15 K (Hartree): -349.883163
Enthalpy at 298.15 K (Hartree): -349.882219
Free energy at 298.15 K (Hartree): -349.930136
Heat capacity at 298.15 K (cal/mol K): 40.208
Atomization energy at 0 K (kcal/mol): -2051.8916791
Atomization energy at 298.15 K (kcal/mol): -2063.6788081561
Atomization enthalpy at 298.15 K (kcal/mol): -2075.533708184
Atomization free energy at 298.15 K (kcal/mol): -1912.1196969311