Molecule SMILES: CC12CC1C1OC1C2=O
Rotational constants A, B, C (GHz): 2.58378, 1.90882, 1.30881
Dipole moment mu (Debye): 3.0353
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.2035
Electronic spatial extent r2 (Bohr^2): 976.4306
Zero-point vibrational energy (Hartree): 0.135956
Internal energy at 0 K (Hartree): -421.817517
Internal energy at 298.15 K (Hartree): -421.809941
Enthalpy at 298.15 K (Hartree): -421.808997
Free energy at 298.15 K (Hartree): -421.849346
Heat capacity at 298.15 K (cal/mol K): 29.593
Atomization energy at 0 K (kcal/mol): -1731.1536314391
Atomization energy at 298.15 K (kcal/mol): -1741.509412466
Atomization enthalpy at 298.15 K (kcal/mol): -1750.992328474
Atomization free energy at 298.15 K (kcal/mol): -1614.9866553231