Molecule SMILES: CC(C#C)C1(CC1)C#C
Rotational constants A, B, C (GHz): 1.99252, 1.35116, 1.22454
Dipole moment mu (Debye): 0.8773
Isotropic polarizability alpha (Bohr^3): 86.96
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0427
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 1192.1398
Zero-point vibrational energy (Hartree): 0.155692
Internal energy at 0 K (Hartree): -348.67634
Internal energy at 298.15 K (Hartree): -348.666456
Enthalpy at 298.15 K (Hartree): -348.665512
Free energy at 298.15 K (Hartree): -348.710771
Heat capacity at 298.15 K (cal/mol K): 37.376
Atomization energy at 0 K (kcal/mol): -1915.572878958
Atomization energy at 298.15 K (kcal/mol): -1926.2587297191
Atomization enthalpy at 298.15 K (kcal/mol): -1936.927637737
Atomization free energy at 298.15 K (kcal/mol): -1788.1797668321