Molecule SMILES: CC1(CC#C)CC1C#C
Rotational constants A, B, C (GHz): 4.6439, 0.85607, 0.81453
Dipole moment mu (Debye): 0.3097
Isotropic polarizability alpha (Bohr^3): 89.09
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1438.3212
Zero-point vibrational energy (Hartree): 0.155579
Internal energy at 0 K (Hartree): -348.680591
Internal energy at 298.15 K (Hartree): -348.67067
Enthalpy at 298.15 K (Hartree): -348.669726
Free energy at 298.15 K (Hartree): -348.715179
Heat capacity at 298.15 K (cal/mol K): 37.329
Atomization energy at 0 K (kcal/mol): -1918.240419717
Atomization energy at 298.15 K (kcal/mol): -1928.903052645
Atomization enthalpy at 298.15 K (kcal/mol): -1939.571960663
Atomization free energy at 298.15 K (kcal/mol): -1790.945826504