Molecule SMILES: OC1C2CC3C1C2C3=O
Rotational constants A, B, C (GHz): 4.22182, 1.34352, 1.29775
Dipole moment mu (Debye): 3.8849
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 992.7383
Zero-point vibrational energy (Hartree): 0.13791
Internal energy at 0 K (Hartree): -421.807474
Internal energy at 298.15 K (Hartree): -421.800587
Enthalpy at 298.15 K (Hartree): -421.799643
Free energy at 298.15 K (Hartree): -421.838577
Heat capacity at 298.15 K (cal/mol K): 27.957
Atomization energy at 0 K (kcal/mol): -1724.8515585521
Atomization energy at 298.15 K (kcal/mol): -1735.6396932801
Atomization enthalpy at 298.15 K (kcal/mol): -1745.122609288
Atomization free energy at 298.15 K (kcal/mol): -1608.2290109021