Molecule SMILES: CC(CC#C)CC#C
Rotational constants A, B, C (GHz): 5.9975, 0.90689, 0.8486
Dipole moment mu (Debye): 0.3699
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.2958
Electronic spatial extent r2 (Bohr^2): 1344.0155
Zero-point vibrational energy (Hartree): 0.150314
Internal energy at 0 K (Hartree): -310.608934
Internal energy at 298.15 K (Hartree): -310.599464
Enthalpy at 298.15 K (Hartree): -310.59852
Free energy at 298.15 K (Hartree): -310.643026
Heat capacity at 298.15 K (cal/mol K): 34.62
Atomization energy at 0 K (kcal/mol): -1777.123058252
Atomization energy at 298.15 K (kcal/mol): -1787.1795174861
Atomization enthalpy at 298.15 K (kcal/mol): -1797.256057008
Atomization free energy at 298.15 K (kcal/mol): -1658.6443389801