Molecule SMILES: CC1CCC(=O)O1
Rotational constants A, B, C (GHz): 4.85801, 2.2978, 1.8349
Dipole moment mu (Debye): 4.3568
Isotropic polarizability alpha (Bohr^3): 56.59
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 716.7479
Zero-point vibrational energy (Hartree): 0.126049
Internal energy at 0 K (Hartree): -345.713205
Internal energy at 298.15 K (Hartree): -345.706638
Enthalpy at 298.15 K (Hartree): -345.705693
Free energy at 298.15 K (Hartree): -345.743788
Heat capacity at 298.15 K (cal/mol K): 24.168
Atomization energy at 0 K (kcal/mol): -1473.3930145271
Atomization energy at 298.15 K (kcal/mol): -1482.6035916291
Atomization enthalpy at 298.15 K (kcal/mol): -1490.901143136
Atomization free energy at 298.15 K (kcal/mol): -1374.6983990071