Molecule SMILES: CC12OC1CCC1CC21
Rotational constants A, B, C (GHz): 2.43679, 1.84124, 1.2902
Dipole moment mu (Debye): 1.7387
Isotropic polarizability alpha (Bohr^3): 81.14
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.336
Electronic spatial extent r2 (Bohr^2): 1060.72
Zero-point vibrational energy (Hartree): 0.184242
Internal energy at 0 K (Hartree): -387.085727
Internal energy at 298.15 K (Hartree): -387.077844
Enthalpy at 298.15 K (Hartree): -387.0769
Free energy at 298.15 K (Hartree): -387.117509
Heat capacity at 298.15 K (cal/mol K): 32.286
Atomization energy at 0 K (kcal/mol): -2035.4484332641
Atomization energy at 298.15 K (kcal/mol): -2049.1664075131
Atomization enthalpy at 298.15 K (kcal/mol): -2061.021307541
Atomization free energy at 298.15 K (kcal/mol): -1892.766064353