Molecule SMILES: CC12OC1CCC21CO1
Rotational constants A, B, C (GHz): 2.39406, 1.8843, 1.30084
Dipole moment mu (Debye): 0.3524
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3316
Electronic spatial extent r2 (Bohr^2): 1022.8796
Zero-point vibrational energy (Hartree): 0.158911
Internal energy at 0 K (Hartree): -423.009405
Internal energy at 298.15 K (Hartree): -423.001329
Enthalpy at 298.15 K (Hartree): -423.000385
Free energy at 298.15 K (Hartree): -423.041698
Heat capacity at 298.15 K (cal/mol K): 31.651
Atomization energy at 0 K (kcal/mol): -1851.2224585171
Atomization energy at 298.15 K (kcal/mol): -1863.0415905321
Atomization enthalpy at 298.15 K (kcal/mol): -1873.71049855
Atomization free energy at 298.15 K (kcal/mol): -1721.9756848051