Molecule SMILES: CC1CCC1(C#C)C#C
Rotational constants A, B, C (GHz): 1.87362, 1.50206, 1.28127
Dipole moment mu (Debye): 0.8667
Isotropic polarizability alpha (Bohr^3): 87.77
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 1157.3028
Zero-point vibrational energy (Hartree): 0.156279
Internal energy at 0 K (Hartree): -348.678106
Internal energy at 298.15 K (Hartree): -348.668508
Enthalpy at 298.15 K (Hartree): -348.667564
Free energy at 298.15 K (Hartree): -348.711991
Heat capacity at 298.15 K (cal/mol K): 36.608
Atomization energy at 0 K (kcal/mol): -1916.6810598521
Atomization energy at 298.15 K (kcal/mol): -1927.546378187
Atomization enthalpy at 298.15 K (kcal/mol): -1938.215286205
Atomization free energy at 298.15 K (kcal/mol): -1788.9453278121