Molecule SMILES: OC1C2CC2C(O)C1=O
Rotational constants A, B, C (GHz): 2.39947, 1.80523, 1.21205
Dipole moment mu (Debye): 1.6525
Isotropic polarizability alpha (Bohr^3): 66.99
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.0446
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1016.3462
Zero-point vibrational energy (Hartree): 0.135727
Internal energy at 0 K (Hartree): -458.969224
Internal energy at 298.15 K (Hartree): -458.961102
Enthalpy at 298.15 K (Hartree): -458.960158
Free energy at 298.15 K (Hartree): -459.001801
Heat capacity at 298.15 K (cal/mol K): 31.193
Atomization energy at 0 K (kcal/mol): -1689.6752865391
Atomization energy at 298.15 K (kcal/mol): -1699.687820143
Atomization enthalpy at 298.15 K (kcal/mol): -1709.170736151
Atomization free energy at 298.15 K (kcal/mol): -1573.7216634831