Molecule SMILES: CC#CC1CC(C)C1C
Rotational constants A, B, C (GHz): 3.59337, 0.8056, 0.73999
Dipole moment mu (Debye): 0.1144
Isotropic polarizability alpha (Bohr^3): 95.72
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.2934
Electronic spatial extent r2 (Bohr^2): 1675.2915
Zero-point vibrational energy (Hartree): 0.20393
Internal energy at 0 K (Hartree): -351.134251
Internal energy at 298.15 K (Hartree): -351.123468
Enthalpy at 298.15 K (Hartree): -351.122524
Free energy at 298.15 K (Hartree): -351.173253
Heat capacity at 298.15 K (cal/mol K): 38.754
Atomization energy at 0 K (kcal/mol): -2202.2309128291
Atomization energy at 298.15 K (kcal/mol): -2215.9068439751
Atomization enthalpy at 298.15 K (kcal/mol): -2228.947736013
Atomization free energy at 298.15 K (kcal/mol): -2050.964220798