Molecule SMILES: CC1C(C#C)C1C#C
Rotational constants A, B, C (GHz): 2.43105, 1.92467, 1.47286
Dipole moment mu (Debye): 0.8815
Isotropic polarizability alpha (Bohr^3): 77.0
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 936.3468
Zero-point vibrational energy (Hartree): 0.12757
Internal energy at 0 K (Hartree): -309.391649
Internal energy at 298.15 K (Hartree): -309.383012
Enthalpy at 298.15 K (Hartree): -309.382068
Free energy at 298.15 K (Hartree): -309.424451
Heat capacity at 298.15 K (cal/mol K): 32.06
Atomization energy at 0 K (kcal/mol): -1641.117385101
Atomization energy at 298.15 K (kcal/mol): -1649.9194538441
Atomization enthalpy at 298.15 K (kcal/mol): -1658.810001356
Atomization free energy at 298.15 K (kcal/mol): -1535.200140991