Molecule SMILES: CC1C(CC#C)C1C#C
Rotational constants A, B, C (GHz): 2.26419, 1.18964, 0.93241
Dipole moment mu (Debye): 1.1186
Isotropic polarizability alpha (Bohr^3): 87.44
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0454
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 1328.8942
Zero-point vibrational energy (Hartree): 0.156001
Internal energy at 0 K (Hartree): -348.6773
Internal energy at 298.15 K (Hartree): -348.66731
Enthalpy at 298.15 K (Hartree): -348.666366
Free energy at 298.15 K (Hartree): -348.712446
Heat capacity at 298.15 K (cal/mol K): 36.967
Atomization energy at 0 K (kcal/mol): -1916.175287598
Atomization energy at 298.15 K (kcal/mol): -1926.7946224051
Atomization enthalpy at 298.15 K (kcal/mol): -1937.463530423
Atomization free energy at 298.15 K (kcal/mol): -1789.2308444071