Molecule SMILES: O=C1CCCC1CC#C
Rotational constants A, B, C (GHz): 3.25122, 1.09985, 0.88431
Dipole moment mu (Debye): 3.1757
Isotropic polarizability alpha (Bohr^3): 80.97
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1327.0185
Zero-point vibrational energy (Hartree): 0.158271
Internal energy at 0 K (Hartree): -385.89367
Internal energy at 298.15 K (Hartree): -385.884687
Enthalpy at 298.15 K (Hartree): -385.883742
Free energy at 298.15 K (Hartree): -385.928035
Heat capacity at 298.15 K (cal/mol K): 33.515
Atomization energy at 0 K (kcal/mol): -1915.273557165
Atomization energy at 298.15 K (kcal/mol): -1926.524166026
Atomization enthalpy at 298.15 K (kcal/mol): -1937.192446535
Atomization free energy at 298.15 K (kcal/mol): -1787.5830057731