Molecule SMILES: CC1CC2(CO2)C1CO
Rotational constants A, B, C (GHz): 2.40715, 1.32253, 0.96801
Dipole moment mu (Debye): 0.5031
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3298
Electronic spatial extent r2 (Bohr^2): 1273.2362
Zero-point vibrational energy (Hartree): 0.180956
Internal energy at 0 K (Hartree): -424.189557
Internal energy at 298.15 K (Hartree): -424.180008
Enthalpy at 298.15 K (Hartree): -424.179064
Free energy at 298.15 K (Hartree): -424.22402
Heat capacity at 298.15 K (cal/mol K): 35.637
Atomization energy at 0 K (kcal/mol): -1963.926839971
Atomization energy at 298.15 K (kcal/mol): -1976.5987567171
Atomization enthalpy at 298.15 K (kcal/mol): -1988.453656745
Atomization free energy at 298.15 K (kcal/mol): -1822.6707990171