Molecule SMILES: CC(C#C)C1CC1C#C
Rotational constants A, B, C (GHz): 2.11939, 1.28511, 0.959
Dipole moment mu (Debye): 1.0311
Isotropic polarizability alpha (Bohr^3): 87.44
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0457
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 1302.532
Zero-point vibrational energy (Hartree): 0.156019
Internal energy at 0 K (Hartree): -348.676959
Internal energy at 298.15 K (Hartree): -348.667097
Enthalpy at 298.15 K (Hartree): -348.666152
Free energy at 298.15 K (Hartree): -348.71178
Heat capacity at 298.15 K (cal/mol K): 36.961
Atomization energy at 0 K (kcal/mol): -1915.9613070291
Atomization energy at 298.15 K (kcal/mol): -1926.6609629881
Atomization enthalpy at 298.15 K (kcal/mol): -1937.329243497
Atomization free energy at 298.15 K (kcal/mol): -1788.812923413