Molecule SMILES: CCC#CC1(CC1)C#C
Rotational constants A, B, C (GHz): 2.90211, 0.79659, 0.69321
Dipole moment mu (Debye): 0.9091
Isotropic polarizability alpha (Bohr^3): 93.25
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1712.8492
Zero-point vibrational energy (Hartree): 0.156446
Internal energy at 0 K (Hartree): -348.685193
Internal energy at 298.15 K (Hartree): -348.675057
Enthalpy at 298.15 K (Hartree): -348.674113
Free energy at 298.15 K (Hartree): -348.721286
Heat capacity at 298.15 K (cal/mol K): 36.779
Atomization energy at 0 K (kcal/mol): -1921.1282161351
Atomization energy at 298.15 K (kcal/mol): -1931.6559346281
Atomization enthalpy at 298.15 K (kcal/mol): -1942.324842646
Atomization free energy at 298.15 K (kcal/mol): -1794.7780239671