Molecule SMILES: CCC1(CC1)CC#CC
Rotational constants A, B, C (GHz): 2.42804, 0.90357, 0.76427
Dipole moment mu (Debye): 0.2793
Isotropic polarizability alpha (Bohr^3): 94.26
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 1647.7283
Zero-point vibrational energy (Hartree): 0.203538
Internal energy at 0 K (Hartree): -351.1292
Internal energy at 298.15 K (Hartree): -351.118235
Enthalpy at 298.15 K (Hartree): -351.117291
Free energy at 298.15 K (Hartree): -351.166687
Heat capacity at 298.15 K (cal/mol K): 39.277
Atomization energy at 0 K (kcal/mol): -2199.0613648701
Atomization energy at 298.15 K (kcal/mol): -2212.6230893781
Atomization enthalpy at 298.15 K (kcal/mol): -2225.663981416
Atomization free energy at 298.15 K (kcal/mol): -2046.8439967041