Molecule SMILES: C#CC1CC2(CO2)C1
Rotational constants A, B, C (GHz): 6.96725, 1.12817, 1.09723
Dipole moment mu (Debye): 1.6649
Isotropic polarizability alpha (Bohr^3): 71.79
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0472
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 1083.5623
Zero-point vibrational energy (Hartree): 0.129113
Internal energy at 0 K (Hartree): -346.536344
Internal energy at 298.15 K (Hartree): -346.528804
Enthalpy at 298.15 K (Hartree): -346.52786
Free energy at 298.15 K (Hartree): -346.568255
Heat capacity at 298.15 K (cal/mol K): 28.717
Atomization energy at 0 K (kcal/mol): -1595.238947093
Atomization energy at 298.15 K (kcal/mol): -1604.7287657
Atomization enthalpy at 298.15 K (kcal/mol): -1613.619313212
Atomization free energy at 298.15 K (kcal/mol): -1488.5065687921