Molecule SMILES: OC1C2CCC1C(=O)C2
Rotational constants A, B, C (GHz): 2.73185, 1.47511, 1.42605
Dipole moment mu (Debye): 2.8543
Isotropic polarizability alpha (Bohr^3): 73.55
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1013.7288
Zero-point vibrational energy (Hartree): 0.161407
Internal energy at 0 K (Hartree): -423.063687
Internal energy at 298.15 K (Hartree): -423.056057
Enthalpy at 298.15 K (Hartree): -423.055112
Free energy at 298.15 K (Hartree): -423.095536
Heat capacity at 298.15 K (cal/mol K): 30.605
Atomization energy at 0 K (kcal/mol): -1885.2849020551
Atomization energy at 298.15 K (kcal/mol): -1897.383903084
Atomization enthalpy at 298.15 K (kcal/mol): -1908.052183593
Atomization free energy at 298.15 K (kcal/mol): -1755.759514347