Molecule SMILES: C#CCC12CC1CO2
Rotational constants A, B, C (GHz): 5.07147, 1.41364, 1.27004
Dipole moment mu (Debye): 1.304
Isotropic polarizability alpha (Bohr^3): 69.5
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0475
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 969.5357
Zero-point vibrational energy (Hartree): 0.129171
Internal energy at 0 K (Hartree): -346.524383
Internal energy at 298.15 K (Hartree): -346.516864
Enthalpy at 298.15 K (Hartree): -346.51592
Free energy at 298.15 K (Hartree): -346.556349
Heat capacity at 298.15 K (cal/mol K): 28.482
Atomization energy at 0 K (kcal/mol): -1587.7333119441
Atomization energy at 298.15 K (kcal/mol): -1597.2363082401
Atomization enthalpy at 298.15 K (kcal/mol): -1606.126855752
Atomization free energy at 298.15 K (kcal/mol): -1481.0354466381