Molecule SMILES: CC1(C)C(C#C)C1C#C
Rotational constants A, B, C (GHz): 1.86251, 1.55501, 1.10468
Dipole moment mu (Debye): 1.0212
Isotropic polarizability alpha (Bohr^3): 89.33
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1207.6229
Zero-point vibrational energy (Hartree): 0.155022
Internal energy at 0 K (Hartree): -348.684795
Internal energy at 298.15 K (Hartree): -348.674693
Enthalpy at 298.15 K (Hartree): -348.673749
Free energy at 298.15 K (Hartree): -348.719089
Heat capacity at 298.15 K (cal/mol K): 38.104
Atomization energy at 0 K (kcal/mol): -1920.8784675531
Atomization energy at 298.15 K (kcal/mol): -1931.4275213521
Atomization enthalpy at 298.15 K (kcal/mol): -1942.09642937
Atomization free energy at 298.15 K (kcal/mol): -1793.3993866941