Molecule SMILES: CC1CCC1(O)C=O
Rotational constants A, B, C (GHz): 2.64733, 1.71047, 1.63637
Dipole moment mu (Debye): 2.8508
Isotropic polarizability alpha (Bohr^3): 68.13
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 932.5378
Zero-point vibrational energy (Hartree): 0.151076
Internal energy at 0 K (Hartree): -384.940778
Internal energy at 298.15 K (Hartree): -384.931879
Enthalpy at 298.15 K (Hartree): -384.930934
Free energy at 298.15 K (Hartree): -384.974387
Heat capacity at 298.15 K (cal/mol K): 32.093
Atomization energy at 0 K (kcal/mol): -1712.0064493221
Atomization energy at 298.15 K (kcal/mol): -1722.419961177
Atomization enthalpy at 298.15 K (kcal/mol): -1732.49587319
Atomization free energy at 298.15 K (kcal/mol): -1592.712595859