Molecule SMILES: CC1CC1(C#C)C#C
Rotational constants A, B, C (GHz): 2.58672, 1.88538, 1.31209
Dipole moment mu (Debye): 1.1487
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 978.8897
Zero-point vibrational energy (Hartree): 0.127118
Internal energy at 0 K (Hartree): -309.389892
Internal energy at 298.15 K (Hartree): -309.381211
Enthalpy at 298.15 K (Hartree): -309.380267
Free energy at 298.15 K (Hartree): -309.422473
Heat capacity at 298.15 K (cal/mol K): 32.653
Atomization energy at 0 K (kcal/mol): -1640.014851788
Atomization energy at 298.15 K (kcal/mol): -1648.7893101351
Atomization enthalpy at 298.15 K (kcal/mol): -1657.679857647
Atomization free energy at 298.15 K (kcal/mol): -1533.9589281891