Molecule SMILES: CC12CCC1OCC2=O
Rotational constants A, B, C (GHz): 2.09503, 1.89612, 1.4161
Dipole moment mu (Debye): 1.9352
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1015.3834
Zero-point vibrational energy (Hartree): 0.159055
Internal energy at 0 K (Hartree): -423.041305
Internal energy at 298.15 K (Hartree): -423.033017
Enthalpy at 298.15 K (Hartree): -423.032073
Free energy at 298.15 K (Hartree): -423.07435
Heat capacity at 298.15 K (cal/mol K): 31.572
Atomization energy at 0 K (kcal/mol): -1871.2399956171
Atomization energy at 298.15 K (kcal/mol): -1882.926095724
Atomization enthalpy at 298.15 K (kcal/mol): -1893.5950037421
Atomization free energy at 298.15 K (kcal/mol): -1742.465108673