Molecule SMILES: CCC1C2CC1O2
Rotational constants A, B, C (GHz): 6.11934, 1.78972, 1.74052
Dipole moment mu (Debye): 2.0404
Isotropic polarizability alpha (Bohr^3): 64.08
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 798.4652
Zero-point vibrational energy (Hartree): 0.14855
Internal energy at 0 K (Hartree): -309.647349
Internal energy at 298.15 K (Hartree): -309.640699
Enthalpy at 298.15 K (Hartree): -309.639754
Free energy at 298.15 K (Hartree): -309.678049
Heat capacity at 298.15 K (cal/mol K): 25.307
Atomization energy at 0 K (kcal/mol): -1568.4010146721
Atomization energy at 298.15 K (kcal/mol): -1579.337241524
Atomization enthalpy at 298.15 K (kcal/mol): -1588.820785041
Atomization free energy at 298.15 K (kcal/mol): -1456.664879605