Molecule SMILES: OC1C(CC11CC1)C=O
Rotational constants A, B, C (GHz): 3.10482, 1.14027, 0.96954
Dipole moment mu (Debye): 1.5003
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1255.3006
Zero-point vibrational energy (Hartree): 0.157416
Internal energy at 0 K (Hartree): -423.00637
Internal energy at 298.15 K (Hartree): -422.99728
Enthalpy at 298.15 K (Hartree): -422.996336
Free energy at 298.15 K (Hartree): -423.040818
Heat capacity at 298.15 K (cal/mol K): 33.537
Atomization energy at 0 K (kcal/mol): -1849.3179687021
Atomization energy at 298.15 K (kcal/mol): -1860.5008065911
Atomization enthalpy at 298.15 K (kcal/mol): -1871.169714609
Atomization free energy at 298.15 K (kcal/mol): -1721.423476885