Molecule SMILES: OC1CCC2(CC12)C=O
Rotational constants A, B, C (GHz): 3.59119, 1.13133, 0.99651
Dipole moment mu (Debye): 2.6686
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 1211.9609
Zero-point vibrational energy (Hartree): 0.15956
Internal energy at 0 K (Hartree): -423.03998
Internal energy at 298.15 K (Hartree): -423.031577
Enthalpy at 298.15 K (Hartree): -423.030633
Free energy at 298.15 K (Hartree): -423.072929
Heat capacity at 298.15 K (cal/mol K): 32.244
Atomization energy at 0 K (kcal/mol): -1870.4085461921
Atomization energy at 298.15 K (kcal/mol): -1882.0224827641
Atomization enthalpy at 298.15 K (kcal/mol): -1892.691390782
Atomization free energy at 298.15 K (kcal/mol): -1741.573418384